data_[Ga2Fe2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  Fe  1.8300  1.4000  0.8525
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pma2]
_cell_length_a [7.0685]
_cell_length_b [18.4755]
_cell_length_c [6.2297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [28]
_chemical_formula_structural [GaFeSe3]
_chemical_formula_sum '[Ga2 Fe2 Se6]'
_cell_volume [813.5648]
_cell_formula_units_Z [2]
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  0.2500  0.4977  0.1618  1
  Fe  Fe1  2  0.0000  0.5000  0.7762  1
  Se  Se2  4  0.0015  0.4059  0.0377  1
  Se  Se3  2  0.2500  0.5375  0.5402  1
]