data_CuTeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   6.55
_cell_angle_alpha   99.16
_cell_angle_beta   99.16
_cell_angle_gamma   36.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuTeBr2
_chemical_formula_sum   'Cu1 Te1 Br2'
_cell_volume   126.27
_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
  Cu  Cu2  1  0.98  0.0  0.27  1.0
  Te  Te3  1  0.89  0.0  0.11  1.0
  Br  Br0  1  0.55  0.0  0.18  1.0
  Br  Br1  1  0.05  0.0  0.12  1.0

data_CuTeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   5.72
_cell_length_c   6.55
_cell_angle_alpha   99.16
_cell_angle_beta   90.0
_cell_angle_gamma   108.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuTeBr2
_chemical_formula_sum   'Cu1 Te1 Br2'
_cell_volume   126.27
_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
  Cu  Cu0  1  0.0  0.02  0.73  1.0
  Te  Te1  1  0.0  0.11  0.89  1.0
  Br  Br2  1  0.0  0.45  0.82  1.0
  Br  Br3  1  0.0  0.95  0.88  1.0

Cu Te Br Br