data_Y2TiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   6.37
_cell_angle_alpha   147.67
_cell_angle_beta   132.24
_cell_angle_gamma   58.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2TiHg
_chemical_formula_sum   'Y2 Ti1 Hg1'
_cell_volume   101.62
_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  0.58  0.4  1.0
  Y  Y3  1  0.0  0.0  0.05  1.0
  Ti  Ti1  1  0.0  0.0  0.98  1.0
  Hg  Hg0  1  0.0  0.58  0.23  1.0

data_Y2TiHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   5.16
_cell_length_c   6.37
_cell_angle_alpha   113.88
_cell_angle_beta   106.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2TiHg
_chemical_formula_sum   'Y2 Ti1 Hg1'
_cell_volume   101.62
_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  0.0  0.05  0.05  1.0
  Y  Y1  1  0.42  0.82  0.82  1.0
  Ti  Ti2  1  0.0  0.98  0.98  1.0
  Hg  Hg3  1  0.42  0.65  0.65  1.0

Y Y Ti Hg