data_[Zr12P4O2]
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 [C2/m]
_cell_length_a [10.8533]
_cell_length_b [3.5365]
_cell_length_c [8.4329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8859]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr6P2O]
_chemical_formula_sum '[Zr12 P4 O2]'
_cell_volume [323.5017]
_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
[
  Zr  Zr0  4  0.0627  0.5000  0.2456  1.0
  Zr  Zr1  4  0.1383  0.0000  0.5498  1.0
  Zr  Zr2  4  0.1402  0.0000  0.9414  1.0
  P  P3  4  0.2465  0.5000  0.7513  1.0
  O  O4  2  0.0000  0.5000  0.5000  1.0
]