data_[Ba6Zr4S14]
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 [Cmmm]
_cell_length_a [5.0923]
_cell_length_b [26.0078]
_cell_length_c [4.9623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ba3Zr2S7]
_chemical_formula_sum '[Ba6 Zr4 S14]'
_cell_volume [657.2167]
_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  0.3214  0.5000  1.0
  Ba  Ba1  2  0.0000  0.5000  0.5000  1.0
  Zr  Zr2  4  0.0000  0.1015  0.0000  1.0
  S  S3  4  0.0000  0.0977  0.5000  1.0
  S  S4  4  0.0000  0.1981  0.0000  1.0
  S  S5  4  0.0000  0.4050  0.0000  1.0
  S  S6  2  0.0000  0.0000  0.0000  1.0
]