data_LaTc2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   4.91
_cell_length_c   5.36
_cell_angle_alpha   90.0
_cell_angle_beta   91.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTc2Hg
_chemical_formula_sum   'La1 Tc2 Hg1'
_cell_volume   88.4
_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
  La  La1  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.13  0.46  0.05  1.0
  Tc  Tc3  1  0.08  0.46  0.31  1.0
  Hg  Hg0  1  0.6  0.0  0.68  1.0

data_LaTc2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.91
_cell_length_c   5.36
_cell_angle_alpha   90.0
_cell_angle_beta   91.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTc2Hg
_chemical_formula_sum   'La1 Tc2 Hg1'
_cell_volume   88.4
_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
  La  La0  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.08  0.46  0.31  1.0
  Tc  Tc2  1  0.13  0.46  0.05  1.0
  Hg  Hg3  1  0.6  0.0  0.68  1.0

La Tc Tc Hg
La Tc Tc Hg 0 3 - o - 0 1 o o o 1 2 o o o 