data_[Cr10Pb2S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [18.0842]
_cell_length_b [3.4588]
_cell_length_c [8.6088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3727]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Cr5PbS8]
_chemical_formula_sum '[Cr10 Pb2 S16]'
_cell_volume [521.6246]
_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
[
  Cr  Cr0  2  0.1558  0.5000  0.9734  1
  Cr  Cr1  2  0.2039  0.5000  0.3337  1
  Cr  Cr2  2  0.2964  0.0000  0.6668  1
  Cr  Cr3  2  0.3396  0.0000  0.0285  1
  Cr  Cr4  2  0.4976  0.5000  0.9997  1
  Pb  Pb5  2  0.0222  0.5000  0.4724  1
  S  S6  2  0.0718  0.5000  0.1609  1
  S  S7  2  0.0825  0.0000  0.8261  1
  S  S8  2  0.1713  0.0000  0.4943  1
  S  S9  2  0.2350  0.0000  0.1572  1
  S  S10  2  0.2617  0.5000  0.8499  1
  S  S11  2  0.3272  0.5000  0.5103  1
  S  S12  2  0.4132  0.5000  0.1762  1
  S  S13  2  0.4218  0.0000  0.8506  1
]