data_[Ti3Mo3C6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Mo  2.1600  1.4500  0.7750
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.0185]
_cell_length_b [3.0185]
_cell_length_c [15.8106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TiMoC2]
_chemical_formula_sum '[Ti3 Mo3 C6]'
_cell_volume [124.7585]
_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  3  0.0000  0.0000  0.3278  1.0
  Mo  Mo1  3  0.0000  0.0000  0.5039  1.0
  C  C2  3  0.0000  0.0000  0.7504  1.0
  C  C3  3  0.0000  0.0000  0.9179  1.0
]