data_[Pr12Nb4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Nb  1.6000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.1140]
_cell_length_b [13.7745]
_cell_length_c [6.7907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Pr3NbS6]
_chemical_formula_sum '[Pr12 Nb4 S24]'
_cell_volume [1039.5926]
_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
[
  Pr  Pr0  8  0.1819  0.0968  0.4777  1
  Pr  Pr1  4  0.0000  0.4010  0.3993  1
  Nb  Nb2  4  0.0000  0.1953  0.0215  1
  S  S3  8  0.1612  0.4742  0.6886  1
  S  S4  8  0.1652  0.2631  0.1951  1
  S  S5  4  0.0000  0.0344  0.1723  1
  S  S6  4  0.0000  0.2196  0.6697  1
]