data_[Zr4Sb4S14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.6805]
_cell_length_b [13.6079]
_cell_length_c [12.3509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Zr2Sb2S7]
_chemical_formula_sum '[Zr4 Sb4 S14]'
_cell_volume [618.5871]
_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
[
  Zr  Zr0  2  0.0000  0.0000  0.2415  1.0
  Zr  Zr1  2  0.0000  0.5000  0.0089  1.0
  Sb  Sb2  4  0.0000  0.2920  0.5367  1.0
  S  S3  4  0.0000  0.1090  0.5945  1.0
  S  S4  4  0.0000  0.1950  0.1746  1.0
  S  S5  4  0.0000  0.3863  0.8476  1.0
  S  S6  2  0.0000  0.5000  0.5890  1.0
]