data_[Ca4Nb2Co4]
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
  Co  1.8800  1.3500  0.7683
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.0623]
_cell_length_b [8.0623]
_cell_length_c [2.8347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ca2NbCo2]
_chemical_formula_sum '[Ca4 Nb2 Co4]'
_cell_volume [184.2544]
_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  4  0.1290  0.3710  0.0000  1
  Nb  Nb1  2  0.0000  0.0000  0.0000  1
  Co  Co2  4  0.1791  0.6791  0.5000  1
]