data_InTeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   6.06
_cell_length_c   5.3
_cell_angle_alpha   90.0
_cell_angle_beta   108.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InTeBr2
_chemical_formula_sum   'In1 Te1 Br2'
_cell_volume   147.02
_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
  In  In2  1  0.89  0.0  0.62  1.0
  Te  Te3  1  0.75  0.03  0.85  1.0
  Br  Br0  1  0.66  0.0  0.95  1.0
  Br  Br1  1  0.13  0.03  0.12  1.0

data_InTeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.84
_cell_length_b   5.3
_cell_length_c   6.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InTeBr2
_chemical_formula_sum   'In1 Te1 Br2'
_cell_volume   147.02
_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
  In  In0  1  0.11  0.38  0.0  1.0
  Te  Te1  1  0.25  0.15  0.97  1.0
  Br  Br2  1  0.34  0.05  0.0  1.0
  Br  Br3  1  0.87  0.88  0.97  1.0

In Te Br Br
In Te Br Br 0 1 o o o 1 2 o o o 1 3 + o + 2 3 + o + 