data_Ga2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.6
_cell_length_b   9.6
_cell_length_c   9.6
_cell_angle_alpha   162.24
_cell_angle_beta   162.24
_cell_angle_gamma   25.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2Fe
_chemical_formula_sum   'Ga4 Fe2'
_cell_volume   82.27
_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  Ga2  1  0.48  0.0  0.99  1.0
  Ga  Ga3  1  0.0  0.0  0.06  1.0
  Ga  Ga4  1  0.48  0.0  0.38  1.0
  Ga  Ga5  1  0.0  0.0  0.67  1.0
  Fe  Fe0  1  0.0  0.48  0.68  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0

data_Ga2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   9.6
_cell_angle_alpha   98.88
_cell_angle_beta   98.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2Fe
_chemical_formula_sum   'Ga4 Fe2'
_cell_volume   82.27
_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  1  0.06  0.06  0.06  1.0
  Ga  Ga1  1  0.38  0.9  0.9  1.0
  Ga  Ga2  1  0.67  0.67  0.67  1.0
  Ga  Ga3  1  0.99  0.5  0.5  1.0
  Fe  Fe4  1  0.0  0.0  0.0  1.0
  Fe  Fe5  1  0.2  0.68  0.2  1.0

Ga Ga Ga Ga Fe Fe
Ga Ga Ga Ga Fe Fe 0 3 o o o 0 3 + o + 1 5 o o o 1 2 o o o 1 4 o - - 1 4 o o o 2 5 o o o 2 5 + o + 4 5 o + + 