data_[Ti16Sn4As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Sn  1.9600  1.4500  0.8300
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.6872]
_cell_length_b [4.7620]
_cell_length_c [5.1849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti8Sn2As]
_chemical_formula_sum '[Ti16 Sn4 As2]'
_cell_volume [386.0524]
_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  0.0426  0.0000  0.2590  1.0
  Ti  Ti1  4  0.0857  0.5000  0.5458  1.0
  Ti  Ti2  4  0.1651  0.5000  0.1010  1.0
  Ti  Ti3  4  0.2344  0.0000  0.3336  1.0
  Sn  Sn4  4  0.1519  0.0000  0.7919  1.0
  As  As5  2  0.0000  0.5000  0.0000  1.0
]