data_CuTe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68
_cell_length_b   3.68
_cell_length_c   9.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   119.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuTe2Br
_chemical_formula_sum   'Cu1 Te2 Br1'
_cell_volume   108.41
_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  Cu1  1  0.0  0.0  0.3  1.0
  Te  Te2  1  0.85  0.0  0.44  1.0
  Te  Te3  1  0.0  0.0  0.19  1.0
  Br  Br0  1  0.85  0.0  0.86  1.0

data_CuTe2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.68
_cell_length_b   6.4
_cell_length_c   9.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuTe2Br
_chemical_formula_sum   'Cu2 Te4 Br2'
_cell_volume   216.82
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.3  1.0
  Te  Te1  2  0.0  0.0  0.19  1.0
  Te  Te2  2  0.35  0.5  0.44  1.0
  Br  Br3  2  0.35  0.5  0.86  1.0

Cu Te Te Br
Cu Te Te Br 0 2 o o o 0 1 - o o 0 3 - o - 1 3 o o o 2 3 - o - 3 3 + + o 3 3 o + o 3 3 + o o 