data_[Zr4P4O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.6637]
_cell_length_b [6.6696]
_cell_length_c [6.2664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8642]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ZrPO4]
_chemical_formula_sum '[Zr4 P4 O16]'
_cell_volume [342.6438]
_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  2  0.2183  0.0000  0.0884  1.0
  Zr  Zr1  2  0.2441  0.5000  0.8582  1.0
  P  P2  2  0.1657  0.5000  0.2963  1.0
  P  P3  2  0.3016  0.0000  0.6597  1.0
  O  O4  4  0.2174  0.3252  0.1435  1.0
  O  O5  4  0.2499  0.1790  0.7847  1.0
  O  O6  2  0.1976  0.0000  0.4118  1.0
  O  O7  2  0.4753  0.0000  0.2088  1.0
  O  O8  2  0.4790  0.5000  0.9253  1.0
  O  O9  2  0.4835  0.0000  0.6948  1.0
]