data_[Ca3Nb1Sb1]
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
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.5020]
_cell_length_b [5.5020]
_cell_length_c [5.5020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Ca3NbSb]
_chemical_formula_sum '[Ca3 Nb1 Sb1]'
_cell_volume [166.5561]
_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  3  0.0000  0.0000  0.5000  1
  Nb  Nb1  1  0.0000  0.0000  0.0000  1
  Sb  Sb2  1  0.5000  0.5000  0.5000  1
]