data_[Ta3Ti1Cr8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ti  1.5400  1.4000  0.8517
  Cr  1.6600  1.4000  0.9400
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.8855]
_cell_length_b [4.8855]
_cell_length_c [8.0199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ta3TiCr8]
_chemical_formula_sum '[Ta3 Ti1 Cr8]'
_cell_volume [165.7734]
_cell_formula_units_Z [1]
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
[
  Ta  Ta0  1  0.0000  0.0000  0.0618  1.0
  Ta  Ta1  1  0.6667  0.3333  0.5591  1.0
  Ta  Ta2  1  0.6667  0.3333  0.9397  1.0
  Ti  Ti3  1  0.0000  0.0000  0.4392  1.0
  Cr  Cr4  3  0.1634  0.8366  0.7491  1.0
  Cr  Cr5  3  0.5028  0.0055  0.2509  1.0
  Cr  Cr6  1  0.3333  0.6667  0.0000  1.0
  Cr  Cr7  1  0.3333  0.6667  0.5002  1.0
]