data_CoAuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   3.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoAuBr2
_chemical_formula_sum   'Co1 Au1 Br2'
_cell_volume   82.78
_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  Co3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.44  0.0  0.0  1.0
  Br  Br1  1  0.72  0.26  0.73  1.0
  Br  Br2  1  0.72  0.74  0.73  1.0

data_CoAuBr2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.45
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CoAuBr2
_chemical_formula_sum   'Co1 Au1 Br2'
_cell_volume   82.78
_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
  Co  Co0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  -0.0  0.0  0.44  1.0
  Br  Br2  2  0.73  0.26  0.72  1.0

Co Au Br Br