data_[Al4P4Se12]
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 [C2/m]
_cell_length_a [17.3535]
_cell_length_b [3.4941]
_cell_length_c [11.9712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9762]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AlPSe3]
_chemical_formula_sum '[Al4 P4 Se12]'
_cell_volume [615.7314]
_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
[
  Al  Al0  4  0.1649  0.5000  0.9067  1.0
  P  P1  4  0.0490  0.0000  0.2634  1.0
  Se  Se2  4  0.0798  0.0000  0.7230  1.0
  Se  Se3  4  0.1326  0.5000  0.4101  1.0
  Se  Se4  4  0.1867  0.0000  0.0712  1.0
]