data_CaNb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   4.86
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb3
_chemical_formula_sum   'Ca1 Nb3'
_cell_volume   84.14
_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  0.39  0.43  0.44  1.0
  Nb  Nb2  1  0.0  0.0  0.11  1.0
  Nb  Nb3  1  0.39  0.43  0.79  1.0

data_CaNb3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   4.86
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb3
_chemical_formula_sum   'Ca1 Nb3'
_cell_volume   84.14
_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  0.11  1.0
  Nb  Nb2  1  0.39  0.43  0.44  1.0
  Nb  Nb3  1  0.39  0.43  0.79  1.0

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