data_Cr3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.68
_cell_length_b   3.8
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   98.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3Au
_chemical_formula_sum   'Cr3 Au1'
_cell_volume   54.13
_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  0.97  0.9  0.03  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Cr  Cr3  1  0.88  0.9  0.28  1.0
  Au  Au0  1  0.59  0.0  0.65  1.0

data_Cr3Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.68
_cell_length_b   3.8
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   98.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3Au
_chemical_formula_sum   'Cr3 Au1'
_cell_volume   54.13
_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  0.88  0.9  0.28  1.0
  Cr  Cr2  1  0.97  0.9  0.03  1.0
  Au  Au3  1  0.59  0.0  0.65  1.0

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