data_CaNb2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   8.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2B
_chemical_formula_sum   'Ca1 Nb2 B1'
_cell_volume   72.16
_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  0.0  0.0  0.28  1.0
  Nb  Nb2  1  0.8  0.0  0.12  1.0
  Nb  Nb3  1  0.8  0.0  0.43  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_CaNb2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   8.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2B
_chemical_formula_sum   'Ca1 Nb2 B1'
_cell_volume   72.16
_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  0.28  1.0
  Nb  Nb1  1  0.8  0.0  0.12  1.0
  Nb  Nb2  1  0.8  0.0  0.43  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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