data_Sc2SiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   4.24
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2SiB
_chemical_formula_sum   'Sc2 Si1 B1'
_cell_volume   69.9
_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  Sc1  1  0.58  0.12  0.0  1.0
  Sc  Sc2  1  0.0  0.0  0.61  1.0
  Si  Si3  1  0.58  0.12  0.61  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Sc2SiB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.24
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2SiB
_chemical_formula_sum   'Sc2 Si1 B1'
_cell_volume   69.9
_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  0.0  0.0  0.61  1.0
  Sc  Sc1  1  0.58  0.12  0.0  1.0
  Si  Si2  1  0.58  0.12  0.61  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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