data_[Ca2Fe2B12]
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
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.4081]
_cell_length_b [5.4100]
_cell_length_c [5.7333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4236]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaFeB6]
_chemical_formula_sum '[Ca2 Fe2 B12]'
_cell_volume [152.7341]
_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  2  0.0000  0.0000  0.0000  1
  Fe  Fe1  2  0.0000  0.5000  0.5000  1
  B  B2  8  0.1871  0.1599  0.5920  1
  B  B3  4  0.0869  0.5000  0.1515  1
]