data_[Zr4Ti12P4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.5575]
_cell_length_b [3.4684]
_cell_length_c [11.6197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrTi3P]
_chemical_formula_sum '[Zr4 Ti12 P4]'
_cell_volume [344.8842]
_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
[
  Zr  Zr0  4  0.1707  0.2500  0.0090  1.0
  Ti  Ti1  4  0.0619  0.2500  0.4165  1.0
  Ti  Ti2  4  0.0855  0.7500  0.2230  1.0
  Ti  Ti3  4  0.1662  0.7500  0.7890  1.0
  P  P4  4  0.1442  0.2500  0.6293  1.0
]