data_[Pr12As2P6S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  As  2.1800  1.1500  0.6600
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.2706]
_cell_length_b [4.1958]
_cell_length_c [8.3999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3283]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6AsP3S2]
_chemical_formula_sum '[Pr12 As2 P6 S4]'
_cell_volume [626.5889]
_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
[
  Pr  Pr0  4  0.0007  0.0000  0.7461  1.0
  Pr  Pr1  4  0.1648  0.5000  0.5878  1.0
  Pr  Pr2  4  0.1685  0.5000  0.0795  1.0
  As  As3  2  0.0000  0.5000  0.0000  1.0
  P  P4  4  0.1668  0.0000  0.8319  1.0
  P  P5  2  0.0000  0.5000  0.5000  1.0
  S  S6  4  0.1681  0.0000  0.3359  1.0
]