data_CuSe3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.48
_cell_length_b   4.99
_cell_length_c   7.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSe3Br
_chemical_formula_sum   'Cu4 Se12 Br4'
_cell_volume   547.89
_cell_formula_units_Z   4
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
  Cu  Cu0  1  0.86  0.46  0.69  1.0
  Cu  Cu1  1  0.86  0.53  0.9  1.0
  Cu  Cu2  1  0.62  0.53  0.9  1.0
  Cu  Cu3  1  0.62  0.46  0.69  1.0
  Se  Se4  1  0.83  0.86  0.97  1.0
  Se  Se5  1  0.07  0.13  0.18  1.0
  Se  Se6  1  0.07  0.86  0.41  1.0
  Se  Se7  1  0.24  0.58  0.57  1.0
  Se  Se8  1  0.0  0.41  0.78  1.0
  Se  Se9  1  0.0  0.58  0.81  1.0
  Se  Se10  1  0.41  0.13  0.18  1.0
  Se  Se11  1  0.24  0.41  0.01  1.0
  Se  Se12  1  0.65  0.13  0.62  1.0
  Se  Se13  1  0.41  0.86  0.41  1.0
  Se  Se14  1  0.65  0.86  0.97  1.0
  Se  Se15  1  0.83  0.13  0.62  1.0
  Br  Br16  1  0.77  0.0  0.0  1.0
  Br  Br17  1  0.47  0.0  0.79  1.0
  Br  Br18  1  0.71  0.0  0.0  1.0
  Br  Br19  1  0.01  0.0  0.79  1.0

data_CuSe3Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.99
_cell_length_b   7.59
_cell_length_c   14.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSe3Br
_chemical_formula_sum   'Cu4 Se12 Br4'
_cell_volume   547.89
_cell_formula_units_Z   4
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
  Cu  Cu0  1  0.46  0.69  0.62  1.0
  Cu  Cu1  1  0.46  0.69  0.86  1.0
  Cu  Cu2  1  0.53  0.9  0.62  1.0
  Cu  Cu3  1  0.53  0.9  0.86  1.0
  Se  Se4  1  0.13  0.18  0.07  1.0
  Se  Se5  1  0.13  0.18  0.41  1.0
  Se  Se6  1  0.13  0.62  0.65  1.0
  Se  Se7  1  0.13  0.62  0.83  1.0
  Se  Se8  1  0.41  0.01  0.24  1.0
  Se  Se9  1  0.41  0.78  -0.0  1.0
  Se  Se10  1  0.58  0.57  0.24  1.0
  Se  Se11  1  0.58  0.81  -0.0  1.0
  Se  Se12  1  0.86  0.41  0.07  1.0
  Se  Se13  1  0.86  0.41  0.41  1.0
  Se  Se14  1  0.86  0.97  0.65  1.0
  Se  Se15  1  0.86  0.97  0.83  1.0
  Br  Br16  1  0.0  0.0  0.71  1.0
  Br  Br17  1  0.0  0.0  0.77  1.0
  Br  Br18  1  0.0  0.79  0.01  1.0
  Br  Br19  1  0.0  0.79  0.47  1.0

Cu Cu Cu Cu Se Se Se Se Se Se Se Se Se Se Se Se Br Br Br Br