data_Sc2HgB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   149.35
_cell_angle_beta   135.9
_cell_angle_gamma   54.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2HgB
_chemical_formula_sum   'Sc2 Hg1 B1'
_cell_volume   71.97
_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  Sc2  1  0.0  0.0  0.44  1.0
  Sc  Sc3  1  0.0  0.21  0.01  1.0
  Hg  Hg1  1  0.56  0.0  0.22  1.0
  B  B0  1  0.0  0.0  0.26  1.0

data_Sc2HgB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   4.42
_cell_length_c   5.89
_cell_angle_alpha   112.05
_cell_angle_beta   105.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2HgB
_chemical_formula_sum   'Sc2 Hg1 B1'
_cell_volume   71.97
_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  Sc0  1  0.56  0.56  0.56  1.0
  Sc  Sc1  1  0.99  0.2  0.2  1.0
  Hg  Hg2  1  0.34  0.78  0.34  1.0
  B  B3  1  0.74  0.74  0.74  1.0

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