data_[Ti8As2C2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  As  2.1800  1.1500  0.6600
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5840]
_cell_length_b [5.6864]
_cell_length_c [5.7901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8616]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ti4AsC]
_chemical_formula_sum '[Ti8 As2 C2]'
_cell_volume [182.8905]
_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  4  0.1663  0.6271  0.8927  1
  Ti  Ti1  4  0.3961  0.1657  0.8158  1
  As  As2  2  0.0000  0.0000  0.0000  1
  C  C3  2  0.5000  0.0000  0.5000  1
]