data_ScHgB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   42.48
_cell_angle_beta   42.48
_cell_angle_gamma   42.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScHgB2
_chemical_formula_sum   'Sc1 Hg1 B2'
_cell_volume   55.48
_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
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.0  0.0  0.98  1.0
  B  B0  1  0.0  0.0  0.69  1.0
  B  B1  1  0.0  0.0  0.27  1.0

data_ScHgB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.43
_cell_length_b   3.71
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   114.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScHgB2
_chemical_formula_sum   'Sc2 Hg2 B4'
_cell_volume   110.96
_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
  Sc  Sc0  2  0.0  0.0  0.0  1.0
  Hg  Hg1  2  -0.0  0.0  0.98  1.0
  B  B2  2  -0.0  0.0  0.27  1.0
  B  B3  2  -0.0  0.0  0.69  1.0

Sc Hg B B