data_Co2AuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   3.39
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   93.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2AuBr
_chemical_formula_sum   'Co2 Au1 Br1'
_cell_volume   72.06
_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
  Co  Co2  1  0.24  0.7  0.97  1.0
  Co  Co3  1  0.81  0.7  0.31  1.0
  Au  Au0  1  0.52  0.0  0.14  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_Co2AuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   3.39
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   93.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2AuBr
_chemical_formula_sum   'Co2 Au1 Br1'
_cell_volume   72.06
_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
  Co  Co0  1  0.24  0.7  0.97  1.0
  Co  Co1  1  0.81  0.7  0.31  1.0
  Au  Au2  1  0.52  0.0  0.14  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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