data_CaB2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   140.5
_cell_angle_beta   140.5
_cell_angle_gamma   57.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaB2Sb
_chemical_formula_sum   'Ca1 B2 Sb1'
_cell_volume   65.69
_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  0.81  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.85  0.0  0.4  1.0
  Sb  Sb3  1  0.0  0.85  0.4  1.0

data_CaB2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   5.47
_cell_angle_alpha   109.75
_cell_angle_beta   109.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaB2Sb
_chemical_formula_sum   'Ca1 B2 Sb1'
_cell_volume   65.69
_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  0.81  0.81  0.81  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.4  0.55  0.55  1.0
  Sb  Sb3  1  0.55  0.4  0.55  1.0

Ca B B Sb
Ca B B Sb 0 1 o o + 2 3 + - o 