data_[Ba12Zr8S28]
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 [P4_2/mnm]
_cell_length_a [7.1545]
_cell_length_b [7.1545]
_cell_length_c [25.4807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Ba3Zr2S7]
_chemical_formula_sum '[Ba12 Zr8 S28]'
_cell_volume [1304.2735]
_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  8  0.2350  0.2350  0.1812  1
  Ba  Ba1  4  0.2450  0.7550  0.5000  1
  Zr  Zr2  8  0.2492  0.2492  0.4000  1
  S  S3  8  0.0000  0.5000  0.0956  1
  S  S4  8  0.2140  0.7860  0.1982  1
  S  S5  4  0.0000  0.0000  0.0817  1
  S  S6  4  0.0000  0.0000  0.3873  1
  S  S7  4  0.2071  0.2071  0.5000  1
]