data_Cu2TcBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   2.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2TcBr
_chemical_formula_sum   'Cu2 Tc1 Br1'
_cell_volume   60.75
_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  Cu1  1  0.28  0.09  0.42  1.0
  Cu  Cu2  1  0.28  0.91  0.42  1.0
  Tc  Tc3  1  0.56  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Cu2TcBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   117.11
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2TcBr
_chemical_formula_sum   'Cu2 Tc1 Br1'
_cell_volume   60.75
_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  0.56  0.0  1.0
  Cu  Cu1  1  0.42  0.28  0.09  1.0
  Cu  Cu2  1  0.42  0.28  0.91  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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