data_YHgB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94
_cell_length_b   3.22
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   108.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHgB2
_chemical_formula_sum   'Y1 Hg1 B2'
_cell_volume   64.15
_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  0.77  0.0  0.95  1.0
  Hg  Hg2  1  0.84  0.61  0.85  1.0
  B  B0  1  0.93  0.61  0.55  1.0
  B  B1  1  0.02  0.0  0.29  1.0

data_YHgB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   3.94
_cell_length_c   5.35
_cell_angle_alpha   108.97
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHgB2
_chemical_formula_sum   'Y1 Hg1 B2'
_cell_volume   64.15
_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  0.23  0.05  1.0
  Hg  Hg1  1  0.39  0.16  0.15  1.0
  B  B2  1  0.0  0.98  0.71  1.0
  B  B3  1  0.39  0.07  0.45  1.0

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