data_Ca2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   6.03
_cell_angle_alpha   148.87
_cell_angle_beta   129.75
_cell_angle_gamma   60.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Nb
_chemical_formula_sum   'Ca2 Nb1'
_cell_volume   86.52
_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  0.58  1.0
  Ca  Ca1  1  0.0  0.0  0.86  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0

data_Ca2Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   5.12
_cell_length_c   6.03
_cell_angle_alpha   115.13
_cell_angle_beta   105.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Nb
_chemical_formula_sum   'Ca2 Nb1'
_cell_volume   86.52
_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  0.14  0.14  0.14  1.0
  Ca  Ca1  1  0.42  0.42  0.42  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0

Ca Ca Nb