data_[Pr6Y8Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Y  1.2200  1.8000  1.0400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.7631]
_cell_length_b [11.7716]
_cell_length_c [8.2949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.7657]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr3(YSe2)4]
_chemical_formula_sum '[Pr6 Y8 Se16]'
_cell_volume [815.4923]
_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  0.2500  0.2500  0.5000  1.0
  Pr  Pr1  2  0.0000  0.5000  0.5000  1.0
  Y  Y2  4  0.2500  0.2500  0.0000  1.0
  Y  Y3  2  0.0000  0.0000  0.0000  1.0
  Y  Y4  2  0.0000  0.0000  0.5000  1.0
  Se  Se5  4  0.0000  0.2450  0.5000  1.0
  Se  Se6  4  0.0000  0.2488  0.0000  1.0
  Se  Se7  4  0.2432  0.0000  0.4966  1.0
  Se  Se8  4  0.2446  0.0000  0.9903  1.0
]