data_CoAu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   6.53
_cell_angle_alpha   101.02
_cell_angle_beta   101.02
_cell_angle_gamma   40.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoAu2Br
_chemical_formula_sum   'Co1 Au2 Br1'
_cell_volume   91.95
_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  0.75  0.0  0.1  1.0
  Au  Au0  1  0.39  0.0  0.22  1.0
  Au  Au1  1  0.52  0.0  0.4  1.0
  Br  Br2  1  0.66  0.0  0.88  1.0

data_CoAu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   4.72
_cell_length_c   6.53
_cell_angle_alpha   101.02
_cell_angle_beta   90.0
_cell_angle_gamma   110.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoAu2Br
_chemical_formula_sum   'Co1 Au2 Br1'
_cell_volume   91.95
_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  0.0  0.25  0.9  1.0
  Au  Au1  1  0.0  0.48  0.6  1.0
  Au  Au2  1  0.0  0.61  0.78  1.0
  Br  Br3  1  0.0  0.34  0.12  1.0

Co Au Au Br