data_Cr2ReAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   4.69
_cell_angle_alpha   132.16
_cell_angle_beta   132.16
_cell_angle_gamma   69.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2ReAu
_chemical_formula_sum   'Cr2 Re1 Au1'
_cell_volume   55.7
_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
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.9  0.0  0.92  1.0
  Re  Re3  1  0.0  0.0  0.85  1.0
  Au  Au0  1  0.0  0.9  0.92  1.0

data_Cr2ReAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   3.81
_cell_length_c   4.69
_cell_angle_alpha   113.92
_cell_angle_beta   113.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2ReAu
_chemical_formula_sum   'Cr2 Re1 Au1'
_cell_volume   55.7
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.92  0.02  0.02  1.0
  Re  Re2  1  0.85  0.85  0.85  1.0
  Au  Au3  1  0.02  0.92  0.02  1.0

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