data_GaFe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   4.99
_cell_angle_alpha   101.65
_cell_angle_beta   101.65
_cell_angle_gamma   41.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaFe2Se
_chemical_formula_sum   'Ga1 Fe2 Se1'
_cell_volume   57.86
_cell_formula_units_Z   1
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  Ga2  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.71  0.0  0.18  1.0
  Fe  Fe1  1  0.16  0.0  0.69  1.0
  Se  Se3  1  0.44  0.0  0.44  1.0

data_GaFe2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   4.25
_cell_length_c   4.99
_cell_angle_alpha   101.65
_cell_angle_beta   90.0
_cell_angle_gamma   110.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaFe2Se
_chemical_formula_sum   'Ga1 Fe2 Se1'
_cell_volume   57.86
_cell_formula_units_Z   1
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  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.29  0.82  1.0
  Fe  Fe2  1  0.0  0.84  0.31  1.0
  Se  Se3  1  0.0  0.56  0.56  1.0

Ga Fe Fe Se