data_CaNb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.91
_cell_length_b   10.91
_cell_length_c   10.91
_cell_angle_alpha   15.68
_cell_angle_beta   15.68
_cell_angle_gamma   15.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb3
_chemical_formula_sum   'Ca1 Nb3'
_cell_volume   82.53
_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  0.0  1.0
  Nb  Nb1  1  0.0  0.0  0.92  1.0
  Nb  Nb2  1  0.0  0.0  0.16  1.0
  Nb  Nb3  1  0.0  0.0  0.39  1.0

data_CaNb3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.15
_cell_length_b   2.97
_cell_length_c   10.91
_cell_angle_alpha   90.0
_cell_angle_beta   99.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaNb3
_chemical_formula_sum   'Ca2 Nb6'
_cell_volume   165.07
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Nb  Nb1  2  -0.0  0.0  0.08  1.0
  Nb  Nb2  2  0.0  0.0  0.61  1.0
  Nb  Nb3  2  0.0  0.0  0.84  1.0

Ca Nb Nb Nb