data_[Pr2Zr4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Zr  1.3300  1.5500  0.8600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.6052]
_cell_length_b [5.1646]
_cell_length_c [8.9630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.4300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr(ZrS3)2]
_chemical_formula_sum '[Pr2 Zr4 S12]'
_cell_volume [457.0932]
_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  2  0.0000  0.0000  0.5000  1
  Zr  Zr1  4  0.1721  0.0000  0.0819  1
  S  S2  4  0.0596  0.0000  0.2337  1
  S  S3  4  0.1231  0.5000  0.5651  1
  S  S4  4  0.2235  0.5000  0.1006  1
]