data_[Ti12Be2C6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Be  1.5700  1.0500  0.5900
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.3631]
_cell_length_b [3.1295]
_cell_length_c [9.5220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8826]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ti6BeC3]
_chemical_formula_sum '[Ti12 Be2 C6]'
_cell_volume [251.0252]
_cell_formula_units_Z [2]
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  2  0.0490  0.7500  0.3837  1.0
  Ti  Ti1  2  0.0749  0.7500  0.9297  1.0
  Ti  Ti2  2  0.2550  0.7500  0.7151  1.0
  Ti  Ti3  2  0.2645  0.2500  0.2304  1.0
  Ti  Ti4  2  0.4019  0.2500  0.5680  1.0
  Ti  Ti5  2  0.4523  0.7500  0.1031  1.0
  Be  Be6  2  0.2673  0.2500  0.9155  1.0
  C  C7  2  0.0946  0.7500  0.1641  1.0
  C  C8  2  0.1603  0.2500  0.5456  1.0
  C  C9  2  0.4881  0.7500  0.7305  1.0
]