data_Sr2ScB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   132.84
_cell_angle_beta   132.84
_cell_angle_gamma   68.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ScB
_chemical_formula_sum   'Sr2 Sc1 B1'
_cell_volume   104.37
_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  Sr2  1  0.0  0.33  0.4  1.0
  Sr  Sr3  1  0.33  0.0  0.4  1.0
  Sc  Sc1  1  0.0  0.0  0.8  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Sr2ScB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.59
_cell_length_b   6.59
_cell_length_c   5.83
_cell_angle_alpha   90.0
_cell_angle_beta   124.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr2ScB
_chemical_formula_sum   'Sr4 Sc2 B2'
_cell_volume   208.74
_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  4  0.33  0.33  0.07  1.0
  Sc  Sc1  2  0.0  0.0  0.8  1.0
  B  B2  2  0.0  0.0  0.0  1.0

Sr Sr Sc B