data_YTcHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   141.04
_cell_angle_beta   129.7
_cell_angle_gamma   65.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTcHg2
_chemical_formula_sum   'Y1 Tc1 Hg2'
_cell_volume   84.27
_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
  Y  Y3  1  0.0  0.0  0.95  1.0
  Tc  Tc2  1  0.87  0.0  0.68  1.0
  Hg  Hg0  1  0.87  0.0  0.05  1.0
  Hg  Hg1  1  0.0  0.0  0.48  1.0

data_YTcHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   4.77
_cell_length_c   5.61
_cell_angle_alpha   115.15
_cell_angle_beta   109.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTcHg2
_chemical_formula_sum   'Y1 Tc1 Hg2'
_cell_volume   84.27
_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
  Y  Y0  1  0.05  0.05  0.05  1.0
  Tc  Tc1  1  0.19  0.32  0.19  1.0
  Hg  Hg2  1  0.52  0.52  0.52  1.0
  Hg  Hg3  1  0.82  0.95  0.82  1.0

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