data_[Pr12P4H2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  P  2.1900  1.0000  0.5500
  H  2.2000  0.2500  0.0000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.8872]
_cell_length_b [4.1226]
_cell_length_c [8.2062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8838]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6P2HS3]
_chemical_formula_sum '[Pr12 P4 H2 S6]'
_cell_volume [587.4610]
_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  0.0002  0.0000  0.7447  1.0
  Pr  Pr1  4  0.1683  0.5000  0.0857  1.0
  Pr  Pr2  4  0.1693  0.5000  0.5810  1.0
  P  P3  4  0.1635  0.0000  0.3284  1.0
  H  H4  2  0.0000  0.5000  0.0000  1.0
  S  S5  4  0.1673  0.0000  0.8342  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]