data_[Pr12Te4P2Se6]
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 [C2/m]
_cell_length_a [19.0729]
_cell_length_b [4.3333]
_cell_length_c [8.7142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4298]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6Te2PSe3]
_chemical_formula_sum '[Pr12 Te4 P2 Se6]'
_cell_volume [703.3351]
_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  0.0045  0.0000  0.7720  1.0
  Pr  Pr1  4  0.1535  0.5000  0.0656  1.0
  Pr  Pr2  4  0.1555  0.5000  0.6025  1.0
  Te  Te3  4  0.1698  0.0000  0.3413  1.0
  P  P4  2  0.0000  0.5000  0.0000  1.0
  Se  Se5  4  0.1713  0.0000  0.8415  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]