data_CaBSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61
_cell_length_b   6.51
_cell_length_c   6.51
_cell_angle_alpha   41.76
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBSb2
_chemical_formula_sum   'Ca1 B1 Sb2'
_cell_volume   101.96
_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  Ca1  1  0.81  0.0  0.62  1.0
  B  B0  1  0.0  0.0  0.49  1.0
  Sb  Sb2  1  0.0  0.0  0.23  1.0
  Sb  Sb3  1  0.81  0.0  0.87  1.0

data_CaBSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   4.64
_cell_length_c   6.51
_cell_angle_alpha   110.88
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBSb2
_chemical_formula_sum   'Ca1 B1 Sb2'
_cell_volume   101.96
_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  0.19  0.62  0.62  1.0
  B  B1  1  0.0  0.49  0.49  1.0
  Sb  Sb2  1  0.0  0.23  0.23  1.0
  Sb  Sb3  1  0.19  0.87  0.87  1.0

Ca B Sb Sb