data_[Pr12Sb4Te6Se2]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.7231]
_cell_length_b [4.4859]
_cell_length_c [9.0378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6Sb2Te3Se]
_chemical_formula_sum '[Pr12 Sb4 Te6 Se2]'
_cell_volume [775.6517]
_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  0.0005  0.0000  0.2284  1
  Pr  Pr1  4  0.1569  0.5000  0.0833  1
  Pr  Pr2  4  0.1683  0.5000  0.5779  1
  Sb  Sb3  4  0.1658  0.0000  0.3322  1
  Te  Te4  4  0.1698  0.0000  0.8351  1
  Te  Te5  2  0.0000  0.5000  0.5000  1
  Se  Se6  2  0.0000  0.5000  0.0000  1
]