data_Fe2CoAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.62
_cell_length_b   2.62
_cell_length_c   7.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2CoAu
_chemical_formula_sum   'Fe2 Co1 Au1'
_cell_volume   49.27
_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
  Fe  Fe2  1  0.31  0.31  0.04  1.0
  Fe  Fe3  1  0.0  0.0  0.52  1.0
  Co  Co1  1  0.0  0.0  0.63  1.0
  Au  Au0  1  0.31  0.31  0.59  1.0

data_Fe2CoAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   7.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Fe2CoAu
_chemical_formula_sum   'Fe4 Co2 Au2'
_cell_volume   98.54
_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
  Fe  Fe0  2  0.0  0.0  0.52  1.0
  Fe  Fe1  2  0.31  0.0  0.04  1.0
  Co  Co2  2  0.0  0.0  0.63  1.0
  Au  Au3  2  0.31  0.0  0.59  1.0

Fe Fe Co Au
Fe Fe Co Au 0 0 + o o 0 0 o + o 1 2 o o o 1 3 o o o 2 3 o o o 