data_GaFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaFe2
_chemical_formula_sum   'Ga2 Fe4'
_cell_volume   98.21
_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  Ga4  1  0.0  0.0  0.0  1.0
  Ga  Ga5  1  0.45  0.45  0.04  1.0
  Fe  Fe0  1  0.62  0.62  0.0  1.0
  Fe  Fe1  1  0.28  0.28  0.0  1.0
  Fe  Fe2  1  0.07  0.83  0.04  1.0
  Fe  Fe3  1  0.83  0.07  0.04  1.0

data_GaFe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.93
_cell_length_b   6.93
_cell_length_c   4.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   GaFe2
_chemical_formula_sum   'Ga4 Fe8'
_cell_volume   196.43
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  Ga  Ga1  2  0.45  0.0  0.04  1.0
  Fe  Fe2  4  0.45  0.38  0.04  1.0
  Fe  Fe3  2  0.12  0.5  0.0  1.0
  Fe  Fe4  2  0.28  0.0  0.0  1.0

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