data_[Zr24Bi12S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.2458]
_cell_length_b [13.9419]
_cell_length_c [6.3901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Zr6Bi3S]
_chemical_formula_sum '[Zr24 Bi12 S4]'
_cell_volume [1001.8889]
_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
[
  Zr  Zr0  8  0.1492  0.4281  0.3245  1
  Zr  Zr1  8  0.1653  0.2355  0.8210  1
  Zr  Zr2  4  0.0000  0.0277  0.7325  1
  Zr  Zr3  4  0.0000  0.2388  0.3600  1
  Bi  Bi4  8  0.1949  0.0936  0.4489  1
  Bi  Bi5  4  0.0000  0.3978  0.7092  1
  S  S6  4  0.0000  0.1442  0.0243  1
]