data_Cr2AuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   3.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2AuBr
_chemical_formula_sum   'Cr2 Au1 Br1'
_cell_volume   76.96
_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  0.7  0.73  0.64  1.0
  Cr  Cr3  1  0.7  0.27  0.64  1.0
  Au  Au0  1  0.4  0.0  0.0  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_Cr2AuBr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.27
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Cr2AuBr
_chemical_formula_sum   'Cr2 Au1 Br1'
_cell_volume   76.97
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.64  0.27  0.7  1.0
  Au  Au1  1  -0.0  0.0  0.4  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

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