data_InTcBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62
_cell_length_b   6.62
_cell_length_c   6.62
_cell_angle_alpha   142.45
_cell_angle_beta   142.45
_cell_angle_gamma   54.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InTcBr2
_chemical_formula_sum   'In1 Tc1 Br2'
_cell_volume   107.09
_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
  In  In2  1  0.13  0.0  0.95  1.0
  Tc  Tc3  1  0.0  0.0  0.9  1.0
  Br  Br0  1  0.0  0.13  0.95  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_InTcBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   6.62
_cell_angle_alpha   108.77
_cell_angle_beta   108.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InTcBr2
_chemical_formula_sum   'In1 Tc1 Br2'
_cell_volume   107.09
_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
  In  In0  1  0.05  0.0  0.18  1.0
  Tc  Tc1  1  0.1  0.0  0.1  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.18  0.13  0.18  1.0

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