data_[Ti14As4P4]
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 [Imm2]
_cell_length_a [3.4580]
_cell_length_b [12.9450]
_cell_length_c [7.7600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Ti7(AsP)2]
_chemical_formula_sum '[Ti14 As4 P4]'
_cell_volume [347.3658]
_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  0.0000  0.1503  0.7191  1.0
  Ti  Ti1  4  0.0000  0.1800  0.1110  1.0
  Ti  Ti2  4  0.0000  0.3794  0.8901  1.0
  Ti  Ti3  2  0.0000  0.5000  0.4864  1.0
  As  As4  2  0.0000  0.0000  0.2402  1.0
  As  As5  2  0.0000  0.5000  0.1536  1.0
  P  P6  4  0.0000  0.2607  0.4128  1.0
]