data_[Ca4Fe8]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9722]
_cell_length_b [3.0751]
_cell_length_c [7.5749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9487]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaFe2]
_chemical_formula_sum '[Ca4 Fe8]'
_cell_volume [219.6979]
_cell_formula_units_Z [4]
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  0.1589  0.5000  0.6399  1
  Fe  Fe1  4  0.0309  0.0000  0.1807  1
  Fe  Fe2  4  0.1484  0.5000  0.0239  1
]