data_[Pr12Te2Ir4Se6]
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
  Ir  2.2000  1.3500  0.7650
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.9419]
_cell_length_b [4.2559]
_cell_length_c [8.8203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6TeIr2Se3]
_chemical_formula_sum '[Pr12 Te2 Ir4 Se6]'
_cell_volume [686.9968]
_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  0.0126  0.0000  0.2697  1.0
  Pr  Pr1  4  0.1733  0.5000  0.5754  1.0
  Pr  Pr2  4  0.1756  0.5000  0.1162  1.0
  Te  Te3  2  0.0000  0.5000  0.0000  1.0
  Ir  Ir4  4  0.1690  0.0000  0.3385  1.0
  Se  Se5  4  0.1589  0.0000  0.8405  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]