data_CoCu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   146.46
_cell_angle_beta   132.63
_cell_angle_gamma   59.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoCu2Br
_chemical_formula_sum   'Co1 Cu2 Br1'
_cell_volume   55.93
_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  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.0  0.08  0.33  1.0
  Cu  Cu3  1  0.49  0.0  0.17  1.0
  Br  Br0  1  0.0  0.0  0.5  1.0

data_CoCu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   4.16
_cell_length_c   5.18
_cell_angle_alpha   113.69
_cell_angle_beta   106.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoCu2Br
_chemical_formula_sum   'Co1 Cu2 Br1'
_cell_volume   55.93
_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  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.17  0.68  1.0
  Cu  Cu2  1  0.92  0.25  0.25  1.0
  Br  Br3  1  0.0  0.5  0.5  1.0

Co Cu Cu Br