data_[Al2P2Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.0134]
_cell_length_b [3.6110]
_cell_length_c [7.0384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6138]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [AlPSe]
_chemical_formula_sum '[Al2 P2 Se2]'
_cell_volume [170.8068]
_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
[
  Al  Al0  2  0.0883  0.2500  0.3641  1.0
  P  P1  2  0.1118  0.2500  0.0385  1.0
  Se  Se2  2  0.2477  0.7500  0.5849  1.0
]