data_FeTcBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.47
_cell_length_b   8.47
_cell_length_c   8.47
_cell_angle_alpha   24.26
_cell_angle_beta   24.26
_cell_angle_gamma   24.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeTcBr2
_chemical_formula_sum   'Fe1 Tc1 Br2'
_cell_volume   90.22
_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
  Fe  Fe2  1  0.0  0.0  0.8  1.0
  Tc  Tc3  1  0.0  0.0  0.57  1.0
  Br  Br0  1  0.0  0.0  0.83  1.0
  Br  Br1  1  0.0  0.0  0.44  1.0

data_FeTcBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.17
_cell_length_b   3.56
_cell_length_c   8.47
_cell_angle_alpha   90.0
_cell_angle_beta   104.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeTcBr2
_chemical_formula_sum   'Fe2 Tc2 Br4'
_cell_volume   180.45
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Fe  Fe0  2  0.0  0.0  0.2  1.0
  Tc  Tc1  2  0.0  0.0  0.43  1.0
  Br  Br2  2  0.0  0.0  0.17  1.0
  Br  Br3  2  0.0  0.0  0.56  1.0

Fe Tc Br Br
Fe Tc Br Br 0 2 o o o 1 3 o o o 