data_[Ti4Cr12Mo4]
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
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.7916]
_cell_length_b [8.4145]
_cell_length_c [7.0996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6540]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiCr3Mo]
_chemical_formula_sum '[Ti4 Cr12 Mo4]'
_cell_volume [274.2442]
_cell_formula_units_Z [4]
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  0.0760  0.0000  0.1881  1
  Cr  Cr1  8  0.1248  0.7491  0.6585  1
  Cr  Cr2  4  0.1812  0.5000  0.4021  1
  Mo  Mo3  4  0.0000  0.3358  0.0000  1
]