data_YHg2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHg2B
_chemical_formula_sum   'Y1 Hg2 B1'
_cell_volume   82.5
_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  0.1  0.0  0.0  1.0
  Hg  Hg1  1  0.55  0.65  0.01  1.0
  Hg  Hg2  1  0.55  0.35  0.01  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_YHg2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.03
_cell_length_b   4.53
_cell_length_c   4.53
_cell_angle_alpha   93.67
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YHg2B
_chemical_formula_sum   'Y1 Hg2 B1'
_cell_volume   82.5
_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  0.1  0.0  1.0
  Hg  Hg1  1  0.01  0.55  0.35  1.0
  Hg  Hg2  1  0.01  0.55  0.65  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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