data_Te2BrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.93
_cell_length_b   8.93
_cell_length_c   8.93
_cell_angle_alpha   27.21
_cell_angle_beta   27.21
_cell_angle_gamma   27.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2BrCl
_chemical_formula_sum   'Te2 Br1 Cl1'
_cell_volume   131.32
_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
  Te  Te2  1  0.0  0.0  0.13  1.0
  Te  Te3  1  0.0  0.0  0.1  1.0
  Br  Br0  1  0.0  0.0  0.43  1.0
  Cl  Cl1  1  0.0  0.0  0.01  1.0

data_Te2BrCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.28
_cell_length_b   4.2
_cell_length_c   8.93
_cell_angle_alpha   90.0
_cell_angle_beta   105.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Te2BrCl
_chemical_formula_sum   'Te4 Br2 Cl2'
_cell_volume   262.63
_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
  Te  Te0  2  0.0  0.0  0.87  1.0
  Te  Te1  2  0.0  0.0  0.9  1.0
  Br  Br2  2  0.0  0.0  0.57  1.0
  Cl  Cl3  2  0.0  0.0  0.99  1.0

Te Te Br Cl
Te Te Br Cl 0 1 o o o 0 2 o o o 1 2 o o o 1 3 o o o 