data_ZrTcHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   7.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTcHg
_chemical_formula_sum   'Zr1 Tc1 Hg1'
_cell_volume   57.85
_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
  Zr  Zr2  1  0.0  0.0  0.84  1.0
  Tc  Tc1  1  0.0  0.74  0.47  1.0
  Hg  Hg0  1  0.5  0.87  0.08  1.0

data_ZrTcHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   7.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTcHg
_chemical_formula_sum   'Zr1 Tc1 Hg1'
_cell_volume   57.85
_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
  Zr  Zr0  1  0.0  0.0  0.84  1.0
  Tc  Tc1  1  0.0  0.74  0.47  1.0
  Hg  Hg2  1  0.5  0.87  0.08  1.0

Zr Tc Hg
Zr Tc Hg 0 2 - - + 0 2 o - + 0 2 o o + 0 0 + + o 0 0 o + o 0 0 + o o 0 1 o - o 0 1 o o o 1 1 + + o 1 1 o + o 1 1 + o o 1 2 - o o 1 2 o o o 