data_NiHgB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   3.44
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiHgB2
_chemical_formula_sum   'Ni1 Hg1 B2'
_cell_volume   53.95
_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
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.0  0.0  0.57  1.0
  B  B0  1  0.79  0.0  0.84  1.0
  B  B1  1  0.79  0.0  0.29  1.0

data_NiHgB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   3.44
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiHgB2
_chemical_formula_sum   'Ni1 Hg1 B2'
_cell_volume   53.95
_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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.0  0.57  1.0
  B  B2  1  0.79  0.0  0.29  1.0
  B  B3  1  0.79  0.0  0.84  1.0

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