data_Ca2NbB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   3.14
_cell_angle_alpha   91.1
_cell_angle_beta   91.1
_cell_angle_gamma   118.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NbB
_chemical_formula_sum   'Ca2 Nb1 B1'
_cell_volume   81.55
_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  0.34  0.67  0.57  1.0
  Ca  Ca2  1  0.34  0.33  0.57  1.0
  Nb  Nb3  1  0.79  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Ca2NbB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   118.08
_cell_angle_beta   91.1
_cell_angle_gamma   91.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NbB
_chemical_formula_sum   'Ca2 Nb1 B1'
_cell_volume   81.55
_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  0.57  0.34  0.33  1.0
  Ca  Ca1  1  0.57  0.34  0.67  1.0
  Nb  Nb2  1  0.0  0.79  0.0  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Ca Ca Nb B