data_Mn2ReAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.68
_cell_length_b   2.68
_cell_length_c   8.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2ReAu
_chemical_formula_sum   'Mn2 Re1 Au1'
_cell_volume   58.4
_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
  Mn  Mn1  1  0.0  0.0  0.37  1.0
  Mn  Mn2  1  0.56  0.0  0.44  1.0
  Re  Re3  1  0.0  0.0  0.54  1.0
  Au  Au0  1  0.56  0.0  0.07  1.0

data_Mn2ReAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.68
_cell_length_b   2.68
_cell_length_c   8.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2ReAu
_chemical_formula_sum   'Mn2 Re1 Au1'
_cell_volume   58.4
_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
  Mn  Mn0  1  0.0  0.0  0.37  1.0
  Mn  Mn1  1  0.56  0.0  0.44  1.0
  Re  Re2  1  0.0  0.0  0.54  1.0
  Au  Au3  1  0.56  0.0  0.07  1.0

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