data_YTi2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   5.59
_cell_angle_alpha   100.4
_cell_angle_beta   100.4
_cell_angle_gamma   35.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTi2Hg
_chemical_formula_sum   'Y1 Ti2 Hg1'
_cell_volume   87.09
_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  0.44  0.0  0.65  1.0
  Ti  Ti1  1  0.99  0.0  0.29  1.0
  Ti  Ti2  1  0.81  0.0  0.47  1.0
  Hg  Hg0  1  0.15  0.0  0.31  1.0

data_YTi2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   5.26
_cell_length_c   5.59
_cell_angle_alpha   100.4
_cell_angle_beta   90.0
_cell_angle_gamma   107.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTi2Hg
_chemical_formula_sum   'Y1 Ti2 Hg1'
_cell_volume   87.09
_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  0.56  0.35  1.0
  Ti  Ti1  1  0.0  0.01  0.71  1.0
  Ti  Ti2  1  0.0  0.19  0.53  1.0
  Hg  Hg3  1  0.0  0.85  0.69  1.0

Y Ti Ti Hg