data_[Ca8Ti16Cr8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ti  1.5400  1.4000  0.8517
  Cr  1.6600  1.4000  0.9400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.6398]
_cell_length_b [9.6398]
_cell_length_c [9.6398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CaTi2Cr]
_chemical_formula_sum '[Ca8 Ti16 Cr8]'
_cell_volume [895.7925]
_cell_formula_units_Z [8]
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  8  0.0000  0.0000  0.5000  1
  Ti  Ti1  16  0.1250  0.1250  0.1250  1
  Cr  Cr2  8  0.0000  0.0000  0.0000  1
]