data_[Ba3Sr1Ca2Mo2O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
  Mo  2.1600  1.4500  0.7750
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [5.9847]
_cell_length_b [5.9847]
_cell_length_c [8.4633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Ba3SrCa2(MoO6)2]
_chemical_formula_sum '[Ba3 Sr1 Ca2 Mo2 O12]'
_cell_volume [303.1255]
_cell_formula_units_Z [1]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Ba  Ba0  1  0.0000  0.0000  0.0000  1.0
  Ba  Ba1  1  0.0000  0.0000  0.5000  1.0
  Ba  Ba2  1  0.5000  0.5000  0.0000  1.0
  Sr  Sr3  1  0.5000  0.5000  0.5000  1.0
  Ca  Ca4  2  0.0000  0.5000  0.7495  1.0
  Mo  Mo5  2  0.0000  0.5000  0.2509  1.0
  O  O6  8  0.2310  0.2708  0.2512  1.0
  O  O7  2  0.0000  0.5000  0.0205  1.0
  O  O8  2  0.0000  0.5000  0.4807  1.0
]