data_TcTeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.14
_cell_length_c   5.48
_cell_angle_alpha   90.0
_cell_angle_beta   114.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcTeBr2
_chemical_formula_sum   'Tc1 Te1 Br2'
_cell_volume   96.98
_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
  Tc  Tc2  1  0.51  0.0  0.47  1.0
  Te  Te3  1  0.29  0.07  0.59  1.0
  Br  Br0  1  0.45  0.0  0.93  1.0
  Br  Br1  1  0.17  0.07  0.49  1.0

data_TcTeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.14
_cell_length_b   4.7
_cell_length_c   5.48
_cell_angle_alpha   114.46
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcTeBr2
_chemical_formula_sum   'Tc1 Te1 Br2'
_cell_volume   96.98
_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
  Tc  Tc0  1  0.0  0.49  0.53  1.0
  Te  Te1  1  0.93  0.71  0.41  1.0
  Br  Br2  1  0.0  0.55  0.07  1.0
  Br  Br3  1  0.93  0.83  0.51  1.0

Tc Te Br Br
Tc Te Br Br 0 3 o o o 0 1 o o o 1 3 o o o 1 2 o o o 