data_[Ca1Fe9Co2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Fe  1.8300  1.4000  0.8525
  Co  1.8800  1.3500  0.7683
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [8.1413]
_cell_length_b [8.1413]
_cell_length_c [2.5069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [CaFe9Co2]
_chemical_formula_sum '[Ca1 Fe9 Co2]'
_cell_volume [143.8963]
_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  0.0000  0.0000  0.0000  1
  Fe  Fe1  6  0.1860  0.3720  0.5000  1
  Fe  Fe2  3  0.0000  0.5000  0.0000  1
  Co  Co3  2  0.3333  0.6667  0.0000  1
]