data_[Ca2Nb2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Nb  1.6000  1.4500  0.8200
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [3.1851]
_cell_length_b [4.5781]
_cell_length_c [7.5456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0889]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaNb]
_chemical_formula_sum '[Ca2 Nb2]'
_cell_volume [108.6439]
_cell_formula_units_Z [2]
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  2  0.1663  0.2500  0.3282  1
  Nb  Nb1  2  0.3957  0.7500  0.0534  1
]