data_[Ti6As2C2]
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 [Pmma]
_cell_length_a [4.3025]
_cell_length_b [4.0392]
_cell_length_c [8.3043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Ti3AsC]
_chemical_formula_sum '[Ti6 As2 C2]'
_cell_volume [144.3172]
_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  0.2500  0.0000  0.1073  1
  Ti  Ti1  2  0.2500  0.0000  0.6209  1
  Ti  Ti2  2  0.2500  0.5000  0.3638  1
  As  As3  2  0.2500  0.5000  0.8569  1
  C  C4  2  0.2500  0.0000  0.3636  1
]