data_[Pr4B4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  B  2.0400  0.8500  0.4100
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.4380]
_cell_length_b [4.1250]
_cell_length_c [11.1875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1367]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PrBSe]
_chemical_formula_sum '[Pr4 B4 Se4]'
_cell_volume [290.4635]
_cell_formula_units_Z [4]
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  0.0486  0.0000  0.1863  1
  B  B1  4  0.1299  0.5000  0.9995  1
  Se  Se2  4  0.0482  0.5000  0.6578  1
]