data_TcTe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   3.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcTe2Br
_chemical_formula_sum   'Tc1 Te2 Br1'
_cell_volume   95.76
_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  Tc1  1  0.9  0.0  0.0  1.0
  Te  Te2  1  0.45  0.58  0.71  1.0
  Te  Te3  1  0.45  0.42  0.71  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_TcTe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   5.64
_cell_length_c   5.64
_cell_angle_alpha   118.12
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcTe2Br
_chemical_formula_sum   'Tc1 Te2 Br1'
_cell_volume   95.76
_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  0.9  0.0  1.0
  Te  Te1  1  0.71  0.45  0.58  1.0
  Te  Te2  1  0.71  0.45  0.42  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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