data_TcMoBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   3.11
_cell_length_c   7.96
_cell_angle_alpha   90.0
_cell_angle_beta   94.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcMoBr2
_chemical_formula_sum   'Tc1 Mo1 Br2'
_cell_volume   82.28
_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  Tc3  1  0.71  0.56  0.3  1.0
  Mo  Mo2  1  0.95  0.0  0.65  1.0
  Br  Br0  1  0.87  0.0  0.31  1.0
  Br  Br1  1  0.81  0.56  0.64  1.0

data_TcMoBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   3.33
_cell_length_c   7.96
_cell_angle_alpha   94.81
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcMoBr2
_chemical_formula_sum   'Tc1 Mo1 Br2'
_cell_volume   82.28
_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  0.44  0.29  0.7  1.0
  Mo  Mo1  1  0.0  0.05  0.35  1.0
  Br  Br2  1  0.0  0.13  0.69  1.0
  Br  Br3  1  0.44  0.19  0.36  1.0

Tc Mo Br Br