data_[Pr4Ti2Cr2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Ti  1.5400  1.4000  0.8517
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3150]
_cell_length_b [7.0533]
_cell_length_c [11.1848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9139]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pr2TiCrS6]
_chemical_formula_sum '[Pr4 Ti2 Cr2 S12]'
_cell_volume [413.4336]
_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  0.2073  0.5988  0.7481  1
  Ti  Ti1  2  0.5000  0.0000  0.0000  1
  Cr  Cr2  2  0.0000  0.0000  0.5000  1
  S  S3  4  0.1286  0.6895  0.4491  1
  S  S4  4  0.2698  0.1885  0.4495  1
  S  S5  4  0.3561  0.5211  0.2484  1
]