data_LiY2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02
_cell_length_b   6.02
_cell_length_c   6.02
_cell_angle_alpha   136.57
_cell_angle_beta   136.57
_cell_angle_gamma   63.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiY2Hg
_chemical_formula_sum   'Li1 Y2 Hg1'
_cell_volume   101.61
_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
  Li  Li1  1  0.0  0.0  0.0  1.0
  Y  Y2  1  0.23  0.0  0.56  1.0
  Y  Y3  1  0.0  0.0  0.13  1.0
  Hg  Hg0  1  0.0  0.23  0.56  1.0

data_LiY2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   6.02
_cell_angle_alpha   111.71
_cell_angle_beta   111.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiY2Hg
_chemical_formula_sum   'Li1 Y2 Hg1'
_cell_volume   101.61
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Y  Y1  1  0.13  0.13  0.13  1.0
  Y  Y2  1  0.56  0.34  0.34  1.0
  Hg  Hg3  1  0.34  0.56  0.34  1.0

Li Y Y Hg