data_Cr2AuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   3.54
_cell_length_c   6.79
_cell_angle_alpha   90.0
_cell_angle_beta   97.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2AuBr
_chemical_formula_sum   'Cr2 Au1 Br1'
_cell_volume   79.4
_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
  Cr  Cr2  1  0.93  0.77  0.95  1.0
  Cr  Cr3  1  0.56  0.77  0.78  1.0
  Au  Au0  1  0.24  0.0  0.37  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_Cr2AuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   3.54
_cell_length_c   6.79
_cell_angle_alpha   90.0
_cell_angle_beta   97.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2AuBr
_chemical_formula_sum   'Cr2 Au1 Br1'
_cell_volume   79.4
_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
  Cr  Cr0  1  0.56  0.77  0.78  1.0
  Cr  Cr1  1  0.93  0.77  0.95  1.0
  Au  Au2  1  0.24  0.0  0.37  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Cr Cr Au Br