data_GaFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   4.69
_cell_angle_alpha   141.34
_cell_angle_beta   129.39
_cell_angle_gamma   65.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaFe3
_chemical_formula_sum   'Ga1 Fe3'
_cell_volume   49.03
_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  Ga3  1  0.0  0.0  0.94  1.0
  Fe  Fe0  1  0.55  0.0  0.92  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.0  0.0  0.03  1.0

data_GaFe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.01
_cell_length_c   4.69
_cell_angle_alpha   115.3
_cell_angle_beta   109.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaFe3
_chemical_formula_sum   'Ga1 Fe3'
_cell_volume   49.03
_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  0.94  0.94  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.0  0.92  0.36  1.0
  Fe  Fe3  1  1.0  0.02  0.02  1.0

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