data_Y2TiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.41
_cell_length_b   10.41
_cell_length_c   10.41
_cell_angle_alpha   18.93
_cell_angle_beta   18.93
_cell_angle_gamma   18.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2TiHg
_chemical_formula_sum   'Y2 Ti1 Hg1'
_cell_volume   103.85
_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
  Y  Y2  1  0.0  0.0  0.38  1.0
  Y  Y3  1  0.0  0.0  0.25  1.0
  Ti  Ti1  1  0.0  0.0  0.5  1.0
  Hg  Hg0  1  0.0  0.0  0.55  1.0

data_Y2TiHg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.93
_cell_length_b   3.42
_cell_length_c   10.41
_cell_angle_alpha   90.0
_cell_angle_beta   100.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y2TiHg
_chemical_formula_sum   'Y4 Ti2 Hg2'
_cell_volume   207.7
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.62  1.0
  Y  Y1  2  0.0  0.0  0.75  1.0
  Ti  Ti2  2  0.0  0.0  0.5  1.0
  Hg  Hg3  2  0.0  0.0  0.45  1.0

Y Y Ti Hg