data_[Ga12Se12F12]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.9110]
_cell_length_b [13.1100]
_cell_length_c [6.5290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5713]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [GaSeF]
_chemical_formula_sum '[Ga12 Se12 F12]'
_cell_volume [778.1517]
_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  8  0.1574  0.0745  0.3252  1
  Ga  Ga1  4  0.0000  0.4648  0.2500  1
  Se  Se2  8  0.1188  0.3841  0.6542  1
  Se  Se3  4  0.0000  0.0690  0.7500  1
  F  F4  8  0.2395  0.3905  0.3393  1
  F  F5  4  0.0000  0.1721  0.2500  1
]