data_ZrTcHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   3.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTcHg2
_chemical_formula_sum   'Zr1 Tc1 Hg2'
_cell_volume   77.67
_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  Zr3  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.89  0.0  0.0  1.0
  Hg  Hg0  1  0.45  0.17  0.55  1.0
  Hg  Hg1  1  0.45  0.83  0.55  1.0

data_ZrTcHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   112.67
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTcHg2
_chemical_formula_sum   'Zr1 Tc1 Hg2'
_cell_volume   77.67
_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  0.0  1.0
  Tc  Tc1  1  0.0  0.89  0.0  1.0
  Hg  Hg2  1  0.55  0.45  0.17  1.0
  Hg  Hg3  1  0.55  0.45  0.83  1.0

Zr Tc Hg Hg