data_Fe2TcHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   3.67
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2TcHg
_chemical_formula_sum   'Fe2 Tc1 Hg1'
_cell_volume   58.96
_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  0.4  0.83  0.17  1.0
  Fe  Fe1  1  0.31  0.83  0.56  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.95  0.0  0.87  1.0

data_Fe2TcHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   3.67
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2TcHg
_chemical_formula_sum   'Fe2 Tc1 Hg1'
_cell_volume   58.96
_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  0.31  0.83  0.56  1.0
  Fe  Fe1  1  0.4  0.83  0.17  1.0
  Tc  Tc2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.95  0.0  0.87  1.0

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