data_[Al4Ga4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.1318]
_cell_length_b [3.7207]
_cell_length_c [11.2916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8999]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AlGaSe3]
_chemical_formula_sum '[Al4 Ga4 Se12]'
_cell_volume [548.7742]
_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  0.1607  0.5000  0.9065  1.0
  Ga  Ga1  4  0.0736  0.0000  0.2813  1.0
  Se  Se2  4  0.1146  0.0000  0.7627  1.0
  Se  Se3  4  0.1412  0.5000  0.3895  1.0
  Se  Se4  4  0.1485  0.0000  0.0692  1.0
]