data_[Ti16As4H6]
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
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.5551]
_cell_length_b [7.6050]
_cell_length_c [4.4627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti8As2H3]
_chemical_formula_sum '[Ti16 As4 H6]'
_cell_volume [369.7681]
_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  8  0.0895  0.2278  0.3543  1
  Ti  Ti1  4  0.1027  0.5000  0.8384  1
  Ti  Ti2  4  0.1177  0.0000  0.9038  1
  As  As3  4  0.2354  0.5000  0.4618  1
  H  H4  4  0.0000  0.3617  0.0000  1
  H  H5  2  0.0000  0.0000  0.5000  1
]