data_Cr2AuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   5.32
_cell_length_c   4.59
_cell_angle_alpha   90.0
_cell_angle_beta   91.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2AuBr
_chemical_formula_sum   'Cr2 Au1 Br1'
_cell_volume   80.35
_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  Cr2  1  0.18  0.66  0.44  1.0
  Cr  Cr3  1  0.68  0.0  0.01  1.0
  Au  Au0  1  0.5  0.66  0.76  1.0
  Br  Br1  1  0.7  0.0  0.66  1.0

data_Cr2AuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   4.59
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2AuBr
_chemical_formula_sum   'Cr2 Au1 Br1'
_cell_volume   80.35
_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  0.32  0.99  0.0  1.0
  Cr  Cr1  1  0.82  0.56  0.34  1.0
  Au  Au2  1  0.5  0.24  0.34  1.0
  Br  Br3  1  0.3  0.34  0.0  1.0

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