data_[Ti20As8P8]
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 [Cmce]
_cell_length_a [12.7527]
_cell_length_b [6.6434]
_cell_length_c [6.5716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ti5(AsP)2]
_chemical_formula_sum '[Ti20 As8 P8]'
_cell_volume [556.7488]
_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  16  0.1274  0.1583  0.3387  1
  Ti  Ti1  4  0.0000  0.0000  0.0000  1
  As  As2  8  0.2039  0.0000  0.0000  1
  P  P3  8  0.0000  0.1358  0.6345  1
]