data_[Zr8P4H4]
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
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.2795]
_cell_length_b [5.2806]
_cell_length_c [10.4675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9907]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Zr2PH]
_chemical_formula_sum '[Zr8 P4 H4]'
_cell_volume [255.2548]
_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  0.0921  0.2449  0.0989  1
  Zr  Zr1  4  0.3425  0.2445  0.8499  1
  P  P2  4  0.3800  0.2576  0.3743  1
  H  H3  4  0.0263  0.1485  0.6249  1
]