data_NaHgB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   3.82
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHgB2
_chemical_formula_sum   'Na1 Hg1 B2'
_cell_volume   60.31
_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
  Na  Na3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.0  0.0  0.82  1.0
  B  B0  1  0.4  0.91  0.43  1.0
  B  B1  1  0.4  0.91  0.2  1.0

data_NaHgB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   3.82
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHgB2
_chemical_formula_sum   'Na1 Hg1 B2'
_cell_volume   60.31
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.0  0.82  1.0
  B  B2  1  0.4  0.91  0.2  1.0
  B  B3  1  0.4  0.91  0.43  1.0

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