data_Fe2TcCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   2.79
_cell_length_c   8.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2TcCl
_chemical_formula_sum   'Fe2 Tc1 Cl1'
_cell_volume   57.34
_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  Fe1  1  0.47  0.0  0.19  1.0
  Fe  Fe2  1  0.0  0.0  0.24  1.0
  Tc  Tc3  1  0.47  0.0  0.24  1.0
  Cl  Cl0  1  0.0  0.0  0.89  1.0

data_Fe2TcCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   2.79
_cell_length_c   8.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2TcCl
_chemical_formula_sum   'Fe2 Tc1 Cl1'
_cell_volume   57.34
_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  Fe0  1  0.0  0.0  0.24  1.0
  Fe  Fe1  1  0.47  0.0  0.19  1.0
  Tc  Tc2  1  0.47  0.0  0.24  1.0
  Cl  Cl3  1  0.0  0.0  0.89  1.0

Fe Fe Tc Cl
Fe Fe Tc Cl 0 2 o o o 0 1 + o o 0 1 o o o 0 3 + o - 0 3 o o - 1 2 - o o 1 2 o o o 1 3 o o - 2 3 + o - 2 3 o o - 3 3 + + o 3 3 o + o 3 3 + o o 