data_ScGaB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63
_cell_length_b   3.63
_cell_length_c   3.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGaB
_chemical_formula_sum   'Sc1 Ga1 B1'
_cell_volume   42.48
_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  Sc2  1  0.0  0.09  0.86  1.0
  Ga  Ga1  1  0.81  0.05  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_ScGaB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   3.63
_cell_length_c   3.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGaB
_chemical_formula_sum   'Sc1 Ga1 B1'
_cell_volume   42.48
_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  Sc0  1  0.0  0.09  0.86  1.0
  Ga  Ga1  1  0.81  0.05  -0.0  1.0
  B  B2  1  0.0  0.0  0.0  1.0

Sc Ga B
Sc Ga B 0 2 o o + 0 1 - o + 1 2 + o o 