data_[Pr12Sb4Te2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Sb  2.0500  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.9476]
_cell_length_b [4.3056]
_cell_length_c [8.7157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1186]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6Sb2TeS3]
_chemical_formula_sum '[Pr12 Sb4 Te2 S6]'
_cell_volume [689.5521]
_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  0.0059  0.0000  0.7264  1
  Pr  Pr1  4  0.1613  0.5000  0.5960  1
  Pr  Pr2  4  0.1751  0.5000  0.0716  1
  Sb  Sb3  4  0.1658  0.0000  0.3313  1
  Te  Te4  2  0.0000  0.5000  0.0000  1
  S  S5  4  0.1661  0.0000  0.8339  1
  S  S6  2  0.0000  0.5000  0.5000  1
]