data_[Ti8Cu16P8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Cu  1.9000  1.3500  0.8200
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [3.5170]
_cell_length_b [3.5170]
_cell_length_c [33.4441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [TiCu2P]
_chemical_formula_sum '[Ti8 Cu16 P8]'
_cell_volume [413.6905]
_cell_formula_units_Z [8]
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  0.0000  0.0000  0.2779  1.0
  Cu  Cu1  8  0.0000  0.0000  0.0950  1.0
  Cu  Cu2  8  0.0000  0.0000  0.4026  1.0
  P  P3  8  0.0000  0.0000  0.2034  1.0
]