data_[Ti3Cr3Si12]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [4.5910]
_cell_length_b [12.7924]
_cell_length_c [4.6072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6159]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [TiCrSi4]
_chemical_formula_sum '[Ti3 Cr3 Si12]'
_cell_volume [235.2316]
_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  1  0.0000  0.7511  0.5000  1.0
  Ti  Ti1  1  0.5000  0.4142  0.5000  1.0
  Ti  Ti2  1  0.5000  0.9179  0.5000  1.0
  Cr  Cr3  1  0.0000  0.2509  0.5000  1.0
  Cr  Cr4  1  0.5000  0.0855  0.0000  1.0
  Cr  Cr5  1  0.5000  0.5802  0.0000  1.0
  Si  Si6  2  0.1586  0.4156  0.8386  1.0
  Si  Si7  2  0.1594  0.0869  0.3321  1.0
  Si  Si8  2  0.1647  0.9210  0.8439  1.0
  Si  Si9  2  0.1648  0.5820  0.3304  1.0
  Si  Si10  2  0.3216  0.7469  0.1575  1.0
  Si  Si11  2  0.3282  0.2478  0.1567  1.0
]