data_Y2TcHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   6.12
_cell_angle_alpha   146.07
_cell_angle_beta   132.37
_cell_angle_gamma   59.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2TcHg
_chemical_formula_sum   'Y2 Tc1 Hg1'
_cell_volume   93.57
_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  Y2  1  0.0  0.47  0.93  1.0
  Y  Y3  1  0.0  0.0  0.71  1.0
  Tc  Tc1  1  0.0  0.0  0.9  1.0
  Hg  Hg0  1  0.0  0.47  0.37  1.0

data_Y2TcHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   4.94
_cell_length_c   6.12
_cell_angle_alpha   113.82
_cell_angle_beta   106.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2TcHg
_chemical_formula_sum   'Y2 Tc1 Hg1'
_cell_volume   93.57
_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  0.07  0.54  0.54  1.0
  Y  Y1  1  0.29  0.29  0.29  1.0
  Tc  Tc2  1  0.1  0.1  0.1  1.0
  Hg  Hg3  1  0.63  0.1  0.1  1.0

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