data_[Ba4Zr4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zr  1.3300  1.5500  0.8600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.1550]
_cell_length_b [10.0768]
_cell_length_c [7.0883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaZrS3]
_chemical_formula_sum '[Ba4 Zr4 S12]'
_cell_volume [511.0595]
_cell_formula_units_Z [4]
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  0.0427  0.2500  0.0086  1.0
  Zr  Zr1  4  0.0000  0.0000  0.5000  1.0
  S  S2  8  0.2132  0.5318  0.7866  1.0
  S  S3  4  0.0062  0.7500  0.4391  1.0
]