data_[Ga12Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [18.0486]
_cell_length_b [3.8309]
_cell_length_c [10.4654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5022]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [GaSe]
_chemical_formula_sum '[Ga12 Se12]'
_cell_volume [682.0925]
_cell_formula_units_Z [12]
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
[
  Ga  Ga0  4  0.0641  0.5000  0.0897  1.0
  Ga  Ga1  4  0.1401  0.0000  0.4199  1.0
  Ga  Ga2  4  0.2396  0.0000  0.3067  1.0
  Se  Se3  4  0.0488  0.5000  0.3224  1.0
  Se  Se4  4  0.1494  0.0000  0.0659  1.0
  Se  Se5  4  0.1644  0.0000  0.6688  1.0
]