data_SrSc2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   132.53
_cell_angle_beta   132.53
_cell_angle_gamma   69.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrSc2B
_chemical_formula_sum   'Sr1 Sc2 B1'
_cell_volume   86.2
_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
  Sr  Sr3  1  0.0  0.0  0.48  1.0
  Sc  Sc1  1  0.19  0.0  0.24  1.0
  Sc  Sc2  1  0.0  0.19  0.24  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_SrSc2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.2
_cell_length_b   6.2
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   124.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrSc2B
_chemical_formula_sum   'Sr2 Sc4 B2'
_cell_volume   172.4
_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
  Sr  Sr0  2  0.02  0.5  0.52  1.0
  Sc  Sc1  4  0.36  0.4  0.95  1.0
  B  B2  2  0.0  0.0  0.0  1.0

Sr Sc Sc B