data_GaFeAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   129.19
_cell_angle_beta   129.19
_cell_angle_gamma   74.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaFeAu2
_chemical_formula_sum   'Ga1 Fe1 Au2'
_cell_volume   65.09
_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  0.82  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.06  0.91  1.0
  Au  Au1  1  0.06  0.0  0.91  1.0

data_GaFeAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   4.81
_cell_angle_alpha   90.0
_cell_angle_beta   127.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   GaFeAu2
_chemical_formula_sum   'Ga2 Fe2 Au4'
_cell_volume   130.18
_cell_formula_units_Z   2
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  0.18  0.0  0.18  1.0
  Fe  Fe1  2  0.0  0.0  0.0  1.0
  Au  Au2  4  0.12  0.03  0.15  1.0

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