data_YNi2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.72
_cell_length_b   6.72
_cell_length_c   6.72
_cell_angle_alpha   32.39
_cell_angle_beta   32.39
_cell_angle_gamma   32.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YNi2Hg
_chemical_formula_sum   'Y1 Ni2 Hg1'
_cell_volume   77.39
_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
  Ni  Ni1  1  0.0  0.0  0.46  1.0
  Ni  Ni2  1  0.0  0.0  0.62  1.0
  Hg  Hg0  1  0.0  0.0  0.54  1.0

data_YNi2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.49
_cell_length_b   3.75
_cell_length_c   6.72
_cell_angle_alpha   90.0
_cell_angle_beta   108.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YNi2Hg
_chemical_formula_sum   'Y2 Ni4 Hg2'
_cell_volume   154.78
_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
  Ni  Ni1  2  -0.0  0.0  0.38  1.0
  Ni  Ni2  2  0.0  0.0  0.54  1.0
  Hg  Hg3  2  -0.0  0.0  0.46  1.0

Y Ni Ni Hg
Y Ni Ni Hg 0 3 o o - 0 2 o o - 0 1 o o o 1 3 o o o 2 3 o o o 