data_GaFe2Au
_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   134.02
_cell_angle_beta   134.02
_cell_angle_gamma   67.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaFe2Au
_chemical_formula_sum   'Ga1 Fe2 Au1'
_cell_volume   56.6
_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  0.0  1.0
  Fe  Fe1  1  0.0  0.88  0.0  1.0
  Fe  Fe2  1  0.88  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.01  1.0

data_GaFe2Au
_symmetry_space_group_name_H-M   Fmm2
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   8.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   42
_chemical_formula_structural   GaFe2Au
_chemical_formula_sum   'Ga4 Fe8 Au4'
_cell_volume   226.42
_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, z+1/2'
  6  '-x+1/2, -y, z+1/2'
  7  '-x+1/2, y, z+1/2'
  8  'x+1/2, -y, z+1/2'
  9  'x+1/2, y+1/2, z'
  10  '-x+1/2, -y+1/2, z'
  11  '-x+1/2, y+1/2, z'
  12  'x+1/2, -y+1/2, z'
  13  'x, y+1/2, z+1/2'
  14  '-x, -y+1/2, z+1/2'
  15  '-x, y+1/2, z+1/2'
  16  'x, -y+1/2, z+1/2'
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  0.0  0.0  0.0  1.0
  Fe  Fe1  8  0.0  0.06  0.94  1.0
  Au  Au2  4  0.0  0.0  1.0  1.0

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