data_InCoAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   131.61
_cell_angle_beta   131.61
_cell_angle_gamma   70.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InCoAu2
_chemical_formula_sum   'In1 Co1 Au2'
_cell_volume   68.42
_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
  In  In3  1  0.05  0.0  0.04  1.0
  Co  Co2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.07  1.0
  Au  Au1  1  0.0  0.05  0.04  1.0

data_InCoAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.1
_cell_length_b   4.1
_cell_length_c   5.0
_cell_angle_alpha   114.19
_cell_angle_beta   114.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InCoAu2
_chemical_formula_sum   'In1 Co1 Au2'
_cell_volume   68.42
_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
  In  In0  1  0.04  0.99  0.99  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.07  0.07  0.07  1.0
  Au  Au3  1  0.99  0.04  0.99  1.0

In Co Au Au
In Co Au Au 0 1 o o o 0 2 o o o 1 3 o o o 1 2 o o o 2 3 o o o 