data_YHgBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.5
_cell_length_b   3.5
_cell_length_c   9.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHgBi2
_chemical_formula_sum   'Y1 Hg1 Bi2'
_cell_volume   117.92
_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  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.75  0.75  0.98  1.0
  Bi  Bi0  1  0.75  0.75  0.31  1.0
  Bi  Bi1  1  0.0  0.0  0.77  1.0

data_YHgBi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   9.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YHgBi2
_chemical_formula_sum   'Y2 Hg2 Bi4'
_cell_volume   235.84
_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  0.0  1.0
  Hg  Hg1  2  0.25  0.5  0.98  1.0
  Bi  Bi2  2  0.0  0.0  0.77  1.0
  Bi  Bi3  2  0.25  0.5  0.31  1.0

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