data_[Pr4Al4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Al  1.6100  1.2500  0.6750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.6113]
_cell_length_b [5.6302]
_cell_length_c [9.9595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4768]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PrAlSe]
_chemical_formula_sum '[Pr4 Al4 Se4]'
_cell_volume [313.2160]
_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  0.2135  0.5000  0.7877  1
  Al  Al1  4  0.2447  0.0000  0.5386  1
  Se  Se2  4  0.2298  0.0000  0.8824  1
]