data_Sc4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   5.91
_cell_angle_alpha   93.96
_cell_angle_beta   93.96
_cell_angle_gamma   149.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc4B
_chemical_formula_sum   'Sc4 B1'
_cell_volume   100.76
_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  0.45  0.03  0.0  1.0
  Sc  Sc2  1  0.03  0.61  0.0  1.0
  Sc  Sc3  1  0.58  1.0  0.55  1.0
  Sc  Sc4  1  1.0  0.42  0.55  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Sc4B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   5.91
_cell_length_c   5.91
_cell_angle_alpha   86.04
_cell_angle_beta   74.77
_cell_angle_gamma   74.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc4B
_chemical_formula_sum   'Sc4 B1'
_cell_volume   100.76
_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  0.03  0.41  -0.0  1.0
  Sc  Sc1  1  0.42  0.58  0.45  1.0
  Sc  Sc2  1  0.61  0.42  -0.0  1.0
  Sc  Sc3  1  1.0  0.59  0.45  1.0
  B  B4  1  0.0  0.0  0.0  1.0

Sc Sc Sc Sc B