data_[Na6Ca6Co6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
  Co  1.8800  1.3500  0.7683
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8760]
_cell_length_b [3.8760]
_cell_length_c [40.9707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaCaCo]
_chemical_formula_sum '[Na6 Ca6 Co6]'
_cell_volume [533.0531]
_cell_formula_units_Z [6]
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
[
  Na  Na0  6  0.0000  0.0000  0.2955  1
  Ca  Ca1  6  0.0000  0.0000  0.4515  1
  Co  Co2  6  0.0000  0.0000  0.1670  1
]