data_Re2MoAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   131.74
_cell_angle_beta   131.74
_cell_angle_gamma   70.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2MoAu
_chemical_formula_sum   'Re2 Mo1 Au1'
_cell_volume   62.41
_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
  Re  Re2  1  0.98  0.0  0.98  1.0
  Re  Re3  1  0.0  0.0  0.96  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.98  0.98  1.0

data_Re2MoAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   4.85
_cell_angle_alpha   90.0
_cell_angle_beta   125.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Re2MoAu
_chemical_formula_sum   'Re4 Mo2 Au2'
_cell_volume   124.81
_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
  Re  Re0  2  0.01  0.0  0.0  1.0
  Re  Re1  2  0.04  0.0  0.04  1.0
  Mo  Mo2  2  0.0  0.0  0.0  1.0
  Au  Au3  2  0.01  0.0  0.0  1.0

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