data_[Ti30Cr9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Cr  1.6600  1.4000  0.9400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.4194]
_cell_length_b [5.4194]
_cell_length_c [24.3693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ti10Cr3]
_chemical_formula_sum '[Ti30 Cr9]'
_cell_volume [619.8390]
_cell_formula_units_Z [3]
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
[
  Ti  Ti0  18  0.0068  0.5034  0.4037  1
  Ti  Ti1  6  0.0000  0.0000  0.1661  1
  Ti  Ti2  6  0.0000  0.0000  0.4490  1
  Cr  Cr3  6  0.0000  0.0000  0.3542  1
  Cr  Cr4  3  0.0000  0.0000  0.0000  1
]