data_[Ga4Se4F4]
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 [Pmn2_1]
_cell_length_a [2.9034]
_cell_length_b [21.2441]
_cell_length_c [12.8476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [GaSeF]
_chemical_formula_sum '[Ga4 Se4 F4]'
_cell_volume [792.4424]
_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
[
  Ga  Ga0  2  0.0000  0.4415  0.8632  1
  Ga  Ga1  2  0.0000  0.6470  0.0417  1
  Se  Se2  2  0.0000  0.5363  0.7221  1
  Se  Se3  2  0.0000  0.6273  0.8281  1
  F  F4  2  0.0000  0.4081  0.6049  1
  F  F5  2  0.0000  0.5215  0.4539  1
]