data_TeIr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47
_cell_length_b   6.47
_cell_length_c   6.47
_cell_angle_alpha   153.17
_cell_angle_beta   140.19
_cell_angle_gamma   48.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeIr2Br
_chemical_formula_sum   'Te1 Ir2 Br1'
_cell_volume   78.08
_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  Te3  1  0.0  0.2  0.48  1.0
  Ir  Ir1  1  0.0  0.2  0.3  1.0
  Ir  Ir2  1  0.0  0.0  0.88  1.0
  Br  Br0  1  0.0  0.0  0.03  1.0

data_TeIr2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   4.41
_cell_length_c   6.47
_cell_angle_alpha   109.9
_cell_angle_beta   103.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeIr2Br
_chemical_formula_sum   'Te1 Ir2 Br1'
_cell_volume   78.08
_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  Te0  1  0.8  0.28  0.28  1.0
  Ir  Ir1  1  0.0  0.88  0.88  1.0
  Ir  Ir2  1  0.8  0.1  0.1  1.0
  Br  Br3  1  0.0  0.03  0.03  1.0

Te Ir Ir Br