data_CuTeSBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.01
_cell_length_b   4.91
_cell_length_c   12.43
_cell_angle_alpha   90.0
_cell_angle_beta   116.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuTeSBr
_chemical_formula_sum   'Cu4 Te4 S4 Br4'
_cell_volume   439.52
_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  0.18  0.28  0.81  1.0
  Cu  Cu1  1  0.38  0.63  0.36  1.0
  Cu  Cu2  1  0.1  0.82  0.77  1.0
  Cu  Cu3  1  0.45  0.09  0.39  1.0
  Te  Te4  1  0.53  0.48  0.64  1.0
  Te  Te5  1  0.02  0.44  0.53  1.0
  Te  Te6  1  0.75  0.02  0.95  1.0
  Te  Te7  1  0.8  0.89  0.22  1.0
  S  S8  1  0.74  0.39  0.9  1.0
  S  S9  1  0.81  0.52  0.26  1.0
  S  S10  1  0.54  0.93  0.68  1.0
  S  S11  1  0.02  0.98  0.49  1.0
  Br  Br12  1  0.58  0.18  0.32  1.0
  Br  Br13  1  0.98  0.73  0.85  1.0
  Br  Br14  1  0.71  0.73  0.26  1.0
  Br  Br15  1  0.85  0.19  0.9  1.0

data_CuTeSBr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.91
_cell_length_b   8.01
_cell_length_c   11.46
_cell_angle_alpha   102.89
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CuTeSBr
_chemical_formula_sum   'Cu4 Te4 S4 Br4'
_cell_volume   439.52
_cell_formula_units_Z   4
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
  Cu  Cu0  2  0.18  0.67  0.27  1.0
  Cu  Cu1  2  0.37  0.36  0.69  1.0
  Te  Te2  2  0.02  0.8  0.55  1.0
  Te  Te3  2  0.44  0.11  0.14  1.0
  S  S4  2  0.07  0.15  0.18  1.0
  S  S5  2  0.48  0.83  0.6  1.0
  Br  Br6  2  0.27  0.25  0.18  1.0
  Br  Br7  2  0.27  0.56  0.76  1.0

Cu Cu Cu Cu Te Te Te Te S S S S Br Br Br Br