data_[Pr8Te2P4Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Te  2.1000  1.4000  1.2933
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [6.1032]
_cell_length_b [6.1032]
_cell_length_c [12.2106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Pr4TeP2Se]
_chemical_formula_sum '[Pr8 Te2 P4 Se2]'
_cell_volume [454.8286]
_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  0.0000  0.0000  0.2345  1.0
  Pr  Pr1  4  0.0000  0.5000  0.0118  1.0
  Te  Te2  2  0.0000  0.0000  0.5000  1.0
  P  P3  2  0.0000  0.0000  0.0000  1.0
  P  P4  2  0.0000  0.5000  0.2500  1.0
  Se  Se5  2  0.0000  0.5000  0.7500  1.0
]