data_[Zr4Ni4P8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ni  1.9100  1.3500  0.7400
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7527]
_cell_length_b [3.5185]
_cell_length_c [12.0116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrNiP2]
_chemical_formula_sum '[Zr4 Ni4 P8]'
_cell_volume [243.1226]
_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  0.0116  0.2500  0.1499  1.0
  Ni  Ni1  4  0.0158  0.2500  0.3954  1.0
  P  P2  4  0.1469  0.2500  0.6969  1.0
  P  P3  4  0.2265  0.7500  0.4543  1.0
]