data_LiTc2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   123.34
_cell_angle_beta   123.34
_cell_angle_gamma   84.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTc2Br
_chemical_formula_sum   'Li1 Tc2 Br1'
_cell_volume   60.85
_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
  Li  Li1  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.14  0.0  0.67  1.0
  Tc  Tc3  1  0.0  0.0  0.34  1.0
  Br  Br0  1  0.0  0.14  0.67  1.0

data_LiTc2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.27
_cell_length_b   4.27
_cell_length_c   4.5
_cell_angle_alpha   118.33
_cell_angle_beta   118.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTc2Br
_chemical_formula_sum   'Li1 Tc2 Br1'
_cell_volume   60.85
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.34  0.34  0.34  1.0
  Tc  Tc2  1  0.67  0.53  0.53  1.0
  Br  Br3  1  0.53  0.67  0.53  1.0

Li Tc Tc Br