data_TeRhBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   4.15
_cell_angle_alpha   110.49
_cell_angle_beta   110.49
_cell_angle_gamma   111.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeRhBr2
_chemical_formula_sum   'Te1 Rh1 Br2'
_cell_volume   94.09
_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  0.14  0.0  0.0  1.0
  Rh  Rh2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.28  0.7  0.63  1.0
  Br  Br1  1  0.28  0.3  0.63  1.0

data_TeRhBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   4.92
_cell_length_c   5.58
_cell_angle_alpha   114.99
_cell_angle_beta   110.49
_cell_angle_gamma   92.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeRhBr2
_chemical_formula_sum   'Te1 Rh1 Br2'
_cell_volume   94.09
_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  0.0  0.0  0.14  1.0
  Rh  Rh1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.32  0.7  0.97  1.0
  Br  Br3  1  0.93  0.3  0.58  1.0

Te Rh Br Br
Te Rh Br Br 0 1 o o o 0 2 o - - 0 3 o o o 1 3 o o o 2 3 o o o 