 
data_loomisite
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Ba0.95 H2 Be2 Ca0.05 O9 P2' 
_chemical_formula_weight          358.45

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Be'  'Be'   0.0005   0.0002
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.1023   0.0942
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ba'  'Ba'  -0.3244   2.2819
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ca'  'Ca'   0.2262   0.3064
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            7
_space_group_name_H-M_alt         'P n'
_space_group_name_Hall            'P -2yac'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 'x+1/2, -y, z+1/2'
 
_cell_length_a                    7.6292(18)
_cell_length_b                    9.429(2)
_cell_length_c                    4.7621(11)
_cell_angle_alpha                 90
_cell_angle_beta                  91.272(5)
_cell_angle_gamma                 90
_cell_volume                      342.47(14)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     7062
_cell_measurement_theta_min       3.439
_cell_measurement_theta_max       26.923
 
_exptl_crystal_description        bladed
_exptl_crystal_colour             white
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     3.476          
_exptl_crystal_F_000              332
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.060
_exptl_crystal_size_mid           0.020
_exptl_crystal_size_min           0.010
_exptl_absorpt_coefficient_mu     6.046
_shelx_estimated_absorpt_T_min    0.713
_shelx_estimated_absorpt_T_max    0.942
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.70
_exptl_absorpt_correction_T_max   0.95
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   Bruker-APEX2
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             1289
_diffrn_reflns_av_unetI/netI      0.0827
_diffrn_reflns_av_R_equivalents   0.0508
_diffrn_reflns_limit_h_min        ?
_diffrn_reflns_limit_h_max        ?
_diffrn_reflns_limit_k_min        ?
_diffrn_reflns_limit_k_max        ?
_diffrn_reflns_limit_l_min        ?
_diffrn_reflns_limit_l_max        ?
_diffrn_reflns_theta_min          3.436
_diffrn_reflns_theta_max          33.036
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.988
_diffrn_measured_fraction_theta_full  0.998
_diffrn_reflns_Laue_measured_fraction_max    0.988
_diffrn_reflns_Laue_measured_fraction_full   0.998
_diffrn_reflns_point_group_measured_fraction_max   0.497
_diffrn_reflns_point_group_measured_fraction_full  0.504
_reflns_number_total              1289
_reflns_number_gt                 1077
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      0.000
_reflns_Friedel_fraction_full     0.000
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0078P)²+6.8604P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack    0.09(5)
_chemical_absolute_configuration  ?
_refine_ls_number_reflns          1289
_refine_ls_number_parameters      128
_refine_ls_number_restraints      2
_refine_ls_R_factor_all           0.0882
_refine_ls_R_factor_gt            0.0560
_refine_ls_wR_factor_ref          0.1001
_refine_ls_wR_factor_gt           0.0908
_refine_ls_goodness_of_fit_ref    1.097
_refine_ls_restrained_S_all       1.096
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Ba Ba 0.88736(17) 0.73834(8) 0.56787(18) 0.0126(2) Uani 0.950(12) 1 d . . P . .
Ca Ca 0.88736(17) 0.73834(8) 0.56787(18) 0.0126(2) Uani 0.050(12) 1 d . . P . .
Be1 Be 0.437(3) 0.879(2) 0.620(3) 0.008(3) Uani 1 1 d . . . . .
Be2 Be 0.163(2) 0.615(2) 1.090(3) 0.010(3) Uani 1 1 d . . . . .
P1 P 0.2266(5) 0.9175(3) 0.1038(6) 0.0072(7) Uani 1 1 d . . . . .
P2 P 0.3688(6) 0.5773(3) 0.6090(6) 0.0079(8) Uani 1 1 d . . . . .
O1 O 0.1257(16) 0.7811(13) 0.026(2) 0.010(2) Uani 1 1 d . . . . .
O2 O 0.3982(13) 0.9287(11) -0.0602(16) 0.014(2) Uani 1 1 d . . . . .
O3 O 0.2698(13) 0.9183(10) 0.4218(17) 0.013(2) Uani 1 1 d . . . . .
O4 O 0.1131(13) 1.0445(10) 0.0274(17) 0.012(2) Uani 1 1 d . . . . .
O5 O 0.4815(13) 0.7101(9) 0.600(2) 0.0135(19) Uani 1 1 d . . . . .
O6 O 0.4751(12) 0.4498(9) 0.5087(16) 0.0080(17) Uani 1 1 d . . . . .
O7 O 0.3150(14) 0.5465(10) 0.9165(16) 0.014(2) Uani 1 1 d . . . . .
O8 O 0.1985(12) 0.5904(10) 0.4299(16) 0.0082(17) Uani 1 1 d . . . . .
O9 O 0.7079(19) 0.7725(15) 1.067(3) 0.019(3) Uani 1 1 d . . . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Ba O9 2.744(14) 1_554 ?
Ba O9 2.786(11) . ?
Ba O6 2.818(8) 2_565 ?
Ba O7 2.832(9) 2_564 ?
Ba O1 2.839(12) 1_656 ?
Ba O8 2.843(9) 1_655 ?
Ba O4 2.931(10) 2_575 ?
Ba O5 3.115(10) . ?
Ba O2 3.200(10) 2_575 ?
Ba O1 3.214(10) 1_655 ?
Ba O6 3.281(8) 2_564 ?
Ba Be2 3.341(18) 1_654 ?
Be1 O4 1.59(2) 2_575 ?
Be1 O3 1.62(2) . ?
Be1 O2 1.624(18) 1_556 ?
Be1 O5 1.63(2) . ?
Be2 O7 1.58(2) . ?
Be2 O6 1.60(2) 2_465 ?
Be2 O1 1.62(2) 1_556 ?
Be2 O8 1.651(17) 1_556 ?
P1 O4 1.517(10) . ?
P1 O1 1.539(13) . ?
P1 O2 1.543(11) . ?
P1 O3 1.543(9) . ?
P2 O5 1.521(10) . ?
P2 O6 1.532(9) . ?
P2 O8 1.542(10) . ?
P2 O7 1.557(8) . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O9 Ba O9 118.9(5) 1_554 . ?
O9 Ba O6 145.9(4) 1_554 2_565 ?
O9 Ba O6 63.3(3) . 2_565 ?
O9 Ba O7 78.4(4) 1_554 2_564 ?
O9 Ba O7 103.3(4) . 2_564 ?
O6 Ba O7 68.6(3) 2_565 2_564 ?
O9 Ba O1 162.0(3) 1_554 1_656 ?
O9 Ba O1 69.3(4) . 1_656 ?
O6 Ba O1 51.6(3) 2_565 1_656 ?
O7 Ba O1 116.7(3) 2_564 1_656 ?
O9 Ba O8 105.0(3) 1_554 1_655 ?
O9 Ba O8 133.0(3) . 1_655 ?
O6 Ba O8 71.2(2) 2_565 1_655 ?
O7 Ba O8 68.6(3) 2_564 1_655 ?
O1 Ba O8 73.9(3) 1_656 1_655 ?
O9 Ba O4 61.3(3) 1_554 2_575 ?
O9 Ba O4 67.2(3) . 2_575 ?
O6 Ba O4 130.3(2) 2_565 2_575 ?
O7 Ba O4 120.7(3) 2_564 2_575 ?
O1 Ba O4 113.3(3) 1_656 2_575 ?
O8 Ba O4 157.8(2) 1_655 2_575 ?
O9 Ba O5 64.9(3) 1_554 . ?
O9 Ba O5 57.4(4) . . ?
O6 Ba O5 97.5(3) 2_565 . ?
O7 Ba O5 75.1(3) 2_564 . ?
O1 Ba O5 126.5(3) 1_656 . ?
O8 Ba O5 143.7(2) 1_655 . ?
O4 Ba O5 49.7(3) 2_575 . ?
O9 Ba O2 74.5(3) 1_554 2_575 ?
O9 Ba O2 93.7(3) . 2_575 ?
O6 Ba O2 138.9(2) 2_565 2_575 ?
O7 Ba O2 152.6(2) 2_564 2_575 ?
O1 Ba O2 89.3(3) 1_656 2_575 ?
O8 Ba O2 114.3(3) 1_655 2_575 ?
O4 Ba O2 47.4(3) 2_575 2_575 ?
O5 Ba O2 97.1(3) . 2_575 ?
O9 Ba O1 64.4(3) 1_554 1_655 ?
O9 Ba O1 165.2(3) . 1_655 ?
O6 Ba O1 123.2(3) 2_565 1_655 ?
O7 Ba O1 91.5(3) 2_564 1_655 ?
O1 Ba O1 103.6(4) 1_656 1_655 ?
O8 Ba O1 52.1(3) 1_655 1_655 ?
O4 Ba O1 106.0(3) 2_575 1_655 ?
O5 Ba O1 129.1(3) . 1_655 ?
O2 Ba O1 72.9(3) 2_575 1_655 ?
O9 Ba O6 57.6(3) 1_554 2_564 ?
O9 Ba O6 150.1(3) . 2_564 ?
O6 Ba O6 102.4(3) 2_565 2_564 ?
O7 Ba O6 47.4(2) 2_564 2_564 ?
O1 Ba O6 124.2(3) 1_656 2_564 ?
O8 Ba O6 50.3(2) 1_655 2_564 ?
O4 Ba O6 118.9(2) 2_575 2_564 ?
O5 Ba O6 102.4(2) . 2_564 ?
O2 Ba O6 111.7(2) 2_575 2_564 ?
O1 Ba O6 44.6(3) 1_655 2_564 ?
O9 Ba Be2 76.0(4) 1_554 1_654 ?
O9 Ba Be2 161.7(4) . 1_654 ?
O6 Ba Be2 98.3(4) 2_565 1_654 ?
O7 Ba Be2 67.5(4) 2_564 1_654 ?
O1 Ba Be2 99.9(4) 1_656 1_654 ?
O8 Ba Be2 29.6(3) 1_655 1_654 ?
O4 Ba Be2 131.1(3) 2_575 1_654 ?
O5 Ba Be2 130.1(3) . 1_654 ?
O2 Ba Be2 101.1(4) 2_575 1_654 ?
O1 Ba Be2 28.6(4) 1_655 1_654 ?
O6 Ba Be2 27.9(3) 2_564 1_654 ?
O4 Be1 O3 113.2(11) 2_575 . ?
O4 Be1 O2 107.7(12) 2_575 1_556 ?
O3 Be1 O2 108.9(11) . 1_556 ?
O4 Be1 O5 104.3(11) 2_575 . ?
O3 Be1 O5 110.4(12) . . ?
O2 Be1 O5 112.2(11) 1_556 . ?
O4 Be1 Ba 49.8(6) 2_575 . ?
O3 Be1 Ba 140.0(8) . . ?
O2 Be1 Ba 110.9(8) 1_556 . ?
O5 Be1 Ba 56.7(7) . . ?
O7 Be2 O6 112.6(12) . 2_465 ?
O7 Be2 O1 115.1(12) . 1_556 ?
O6 Be2 O1 99.9(12) 2_465 1_556 ?
O7 Be2 O8 110.4(12) . 1_556 ?
O6 Be2 O8 108.3(11) 2_465 1_556 ?
O1 Be2 O8 110.0(12) 1_556 1_556 ?
O7 Be2 Ba 168.7(9) . 1_456 ?
O6 Be2 Ba 74.0(7) 2_465 1_456 ?
O1 Be2 Ba 71.4(7) 1_556 1_456 ?
O8 Be2 Ba 58.3(6) 1_556 1_456 ?
O7 Be2 Ba 101.8(7) . 1_455 ?
O6 Be2 Ba 54.6(6) 2_465 1_455 ?
O1 Be2 Ba 55.5(7) 1_556 1_455 ?
O8 Be2 Ba 147.6(10) 1_556 1_455 ?
Ba Be2 Ba 89.5(5) 1_456 1_455 ?
O7 Be2 Ba 44.0(6) . 2_465 ?
O6 Be2 Ba 93.6(8) 2_465 2_465 ?
O1 Be2 Ba 158.8(10) 1_556 2_465 ?
O8 Be2 Ba 80.7(8) 1_556 2_465 ?
Ba Be2 Ba 128.6(5) 1_456 2_465 ?
Ba Be2 Ba 123.8(5) 1_455 2_465 ?
O4 P1 O1 108.8(6) . . ?
O4 P1 O2 108.1(5) . . ?
O1 P1 O2 111.2(6) . . ?
O4 P1 O3 109.9(5) . . ?
O1 P1 O3 109.5(6) . . ?
O2 P1 O3 109.4(5) . . ?
O4 P1 Ba 56.7(4) . 2_474 ?
O1 P1 Ba 160.7(4) . 2_474 ?
O2 P1 Ba 66.8(4) . 2_474 ?
O3 P1 Ba 88.6(4) . 2_474 ?
O5 P2 O6 109.5(5) . . ?
O5 P2 O8 112.8(5) . . ?
O6 P2 O8 109.6(5) . . ?
O5 P2 O7 110.0(6) . . ?
O6 P2 O7 107.4(5) . . ?
O8 P2 O7 107.4(5) . . ?
O5 P2 Ba 131.8(4) . 2_465 ?
O6 P2 Ba 62.5(3) . 2_465 ?
O8 P2 Ba 114.4(4) . 2_465 ?
O7 P2 Ba 45.6(4) . 2_465 ?
P1 O1 Be2 132.8(10) . 1_554 ?
P1 O1 Ba 127.7(6) . 1_454 ?
Be2 O1 Ba 96.4(8) 1_554 1_454 ?
P1 O1 Ba 101.6(5) . 1_455 ?
Be2 O1 Ba 80.1(7) 1_554 1_455 ?
Ba O1 Ba 103.6(4) 1_454 1_455 ?
P1 O2 Be1 129.0(10) . 1_554 ?
P1 O2 Ba 86.8(4) . 2_474 ?
Be1 O2 Ba 117.7(8) 1_554 2_474 ?
P1 O3 Be1 136.3(9) . . ?
P1 O4 Be1 140.2(9) . 2_474 ?
P1 O4 Ba 97.6(5) . 2_474 ?
Be1 O4 Ba 105.7(7) 2_474 2_474 ?
P2 O5 Be1 133.2(10) . . ?
P2 O5 Ba 129.4(5) . . ?
Be1 O5 Ba 97.2(8) . . ?
P2 O6 Be2 134.6(9) . 2_564 ?
P2 O6 Ba 127.4(5) . 2_464 ?
Be2 O6 Ba 97.9(7) 2_564 2_464 ?
P2 O6 Ba 93.0(3) . 2_465 ?
Be2 O6 Ba 78.2(7) 2_564 2_465 ?
Ba O6 Ba 102.4(3) 2_464 2_465 ?
P2 O7 Be2 129.0(9) . . ?
P2 O7 Ba 111.3(5) . 2_465 ?
Be2 O7 Ba 113.3(8) . 2_465 ?
P2 O8 Be2 132.2(9) . 1_554 ?
P2 O8 Ba 127.5(4) . 1_455 ?
Be2 O8 Ba 92.1(8) 1_554 1_455 ?
Ba O9 Ba 118.9(5) 1_556 . ?
 
_refine_diff_density_max    2.078
_refine_diff_density_min   -2.478
_refine_diff_density_rms    0.526



