data_GaFe2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   138.65
_cell_angle_beta   132.01
_cell_angle_gamma   65.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaFe2Ni
_chemical_formula_sum   'Ga1 Fe2 Ni1'
_cell_volume   47.85
_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  0.9  1.0
  Fe  Fe0  1  0.0  0.88  0.96  1.0
  Fe  Fe1  1  0.63  0.0  0.94  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

data_GaFe2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   3.76
_cell_length_c   4.62
_cell_angle_alpha   113.99
_cell_angle_beta   110.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaFe2Ni
_chemical_formula_sum   'Ga1 Fe2 Ni1'
_cell_volume   47.85
_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  0.9  0.9  1.0
  Fe  Fe1  1  0.0  0.94  0.31  1.0
  Fe  Fe2  1  0.12  0.08  0.08  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

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