data_CuTcBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   3.3
_cell_angle_alpha   104.19
_cell_angle_beta   104.19
_cell_angle_gamma   103.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuTcBr2
_chemical_formula_sum   'Cu1 Tc1 Br2'
_cell_volume   78.33
_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
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Tc  Tc3  1  0.19  0.0  0.0  1.0
  Br  Br0  1  0.6  0.98  0.0  1.0
  Br  Br1  1  0.6  0.02  0.0  1.0

data_CuTcBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   103.38
_cell_angle_beta   104.19
_cell_angle_gamma   104.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuTcBr2
_chemical_formula_sum   'Cu1 Tc1 Br2'
_cell_volume   78.33
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.0  0.19  0.0  1.0
  Br  Br2  1  0.0  0.6  0.02  1.0
  Br  Br3  1  0.0  0.6  0.98  1.0

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