data_Co2CuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92
_cell_length_b   3.92
_cell_length_c   6.02
_cell_angle_alpha   100.73
_cell_angle_beta   100.73
_cell_angle_gamma   47.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2CuBr
_chemical_formula_sum   'Co2 Cu1 Br1'
_cell_volume   67.17
_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  Co1  1  0.94  0.0  0.39  1.0
  Co  Co2  1  0.12  0.0  0.55  1.0
  Cu  Cu3  1  0.21  0.0  0.42  1.0
  Br  Br0  1  0.42  0.0  0.36  1.0

data_Co2CuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   3.92
_cell_length_c   6.02
_cell_angle_alpha   100.73
_cell_angle_beta   90.0
_cell_angle_gamma   113.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2CuBr
_chemical_formula_sum   'Co2 Cu1 Br1'
_cell_volume   67.17
_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  0.06  0.61  1.0
  Co  Co1  1  0.0  0.88  0.45  1.0
  Cu  Cu2  1  0.0  0.79  0.58  1.0
  Br  Br3  1  0.0  0.58  0.64  1.0

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