data_In2MoAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.54
_cell_angle_alpha   101.23
_cell_angle_beta   101.23
_cell_angle_gamma   34.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2MoAu
_chemical_formula_sum   'In2 Mo1 Au1'
_cell_volume   77.52
_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  In1  1  0.9  0.0  0.31  1.0
  In  In2  1  0.54  0.0  0.11  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.22  0.0  0.71  1.0

data_In2MoAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   5.01
_cell_length_c   5.54
_cell_angle_alpha   101.23
_cell_angle_beta   90.0
_cell_angle_gamma   107.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2MoAu
_chemical_formula_sum   'In2 Mo1 Au1'
_cell_volume   77.52
_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  0.0  0.1  0.69  1.0
  In  In1  1  0.0  0.46  0.89  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.0  0.78  0.29  1.0

In In Mo Au
In In Mo Au 0 1 o o o 0 2 + o o 0 3 + o o 1 3 o o - 2 3 o o - 