data_[Ti16As8P4]
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
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9829]
_cell_length_b [3.5720]
_cell_length_c [12.8925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ti4As2P]
_chemical_formula_sum '[Ti16 As8 P4]'
_cell_volume [459.7347]
_cell_formula_units_Z [4]
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  0.0028  0.2500  0.2773  1
  Ti  Ti1  4  0.0642  0.7500  0.1023  1
  Ti  Ti2  4  0.1620  0.2500  0.5340  1
  Ti  Ti3  4  0.2279  0.2500  0.7875  1
  As  As4  4  0.0775  0.7500  0.4051  1
  As  As5  4  0.1197  0.7500  0.9104  1
  P  P6  4  0.2330  0.2500  0.1570  1
]