data_CoTc2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   3.02
_cell_angle_alpha   102.58
_cell_angle_beta   102.58
_cell_angle_gamma   118.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoTc2Br
_chemical_formula_sum   'Co1 Tc2 Br1'
_cell_volume   59.08
_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
  Co  Co1  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.62  0.14  0.36  1.0
  Tc  Tc3  1  0.62  0.86  0.36  1.0
  Br  Br0  1  0.53  0.0  0.0  1.0

data_CoTc2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   4.66
_cell_length_c   4.97
_cell_angle_alpha   114.39
_cell_angle_beta   102.58
_cell_angle_gamma   100.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoTc2Br
_chemical_formula_sum   'Co1 Tc2 Br1'
_cell_volume   59.08
_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
  Co  Co0  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.22  0.86  0.48  1.0
  Tc  Tc2  1  0.5  0.14  0.76  1.0
  Br  Br3  1  0.0  0.0  0.53  1.0

Co Tc Tc Br