data_[Ba10Sr2S12]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.8359]
_cell_length_b [13.5707]
_cell_length_c [7.8301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4944]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba5SrS6]
_chemical_formula_sum '[Ba10 Sr2 S12]'
_cell_volume [784.9050]
_cell_formula_units_Z [2]
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  4  0.0000  0.1667  0.5000  1.0
  Ba  Ba1  4  0.0000  0.3333  0.0000  1.0
  Ba  Ba2  2  0.0000  0.5000  0.5000  1.0
  Sr  Sr3  2  0.0000  0.0000  0.0000  1.0
  S  S4  8  0.2440  0.1623  0.2453  1.0
  S  S5  4  0.2429  0.0000  0.7552  1.0
]