data_GaFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   4.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaFe
_chemical_formula_sum   'Ga2 Fe2'
_cell_volume   65.33
_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  0.99  0.15  0.19  1.0
  Ga  Ga3  1  0.0  0.3  0.56  1.0
  Fe  Fe0  1  0.0  0.3  0.19  1.0
  Fe  Fe1  1  0.99  0.15  0.56  1.0

data_GaFe
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   3.99
_cell_length_b   6.91
_cell_length_c   4.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   GaFe
_chemical_formula_sum   'Ga4 Fe4'
_cell_volume   130.66
_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, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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  4  0.08  0.0  0.19  1.0
  Fe  Fe1  4  0.07  0.0  0.81  1.0

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