data_[Ti8Cr8]
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 [Amm2]
_cell_length_a [4.4467]
_cell_length_b [4.7908]
_cell_length_c [10.3965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [TiCr]
_chemical_formula_sum '[Ti8 Cr8]'
_cell_volume [221.4777]
_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
[
  Ti  Ti0  4  0.0000  0.2456  0.2696  1
  Ti  Ti1  2  0.0000  0.0000  0.5136  1
  Ti  Ti2  2  0.5000  0.0000  0.6510  1
  Cr  Cr3  4  0.5000  0.2475  0.4002  1
  Cr  Cr4  2  0.0000  0.0000  0.0189  1
  Cr  Cr5  2  0.5000  0.0000  0.1436  1
]