data_CaScB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37
_cell_length_b   3.37
_cell_length_c   7.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   122.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScB2
_chemical_formula_sum   'Ca1 Sc1 B2'
_cell_volume   72.83
_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
  Ca  Ca2  1  0.0  0.0  0.35  1.0
  Sc  Sc3  1  0.61  0.0  0.24  1.0
  B  B0  1  0.0  0.0  0.01  1.0
  B  B1  1  0.61  0.0  0.5  1.0

data_CaScB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   3.37
_cell_length_c   7.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScB2
_chemical_formula_sum   'Ca1 Sc1 B2'
_cell_volume   72.83
_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
  Ca  Ca0  1  0.0  0.0  0.35  1.0
  Sc  Sc1  1  0.0  0.61  0.24  1.0
  B  B2  1  0.0  0.0  0.01  1.0
  B  B3  1  0.0  0.61  0.5  1.0

Ca Sc B B