data_[Er16Ni36P22]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Ni  1.9100  1.3500  0.7400
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [17.8867]
_cell_length_b [17.8867]
_cell_length_c [3.7797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Er8Ni18P11]
_chemical_formula_sum '[Er16 Ni36 P22]'
_cell_volume [1047.2396]
_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
[
  Er  Er0  6  0.2169  0.0017  0.0000  1
  Er  Er1  3  0.2199  0.4398  0.0000  1
  Er  Er2  3  0.5222  0.2611  0.5000  1
  Er  Er3  3  0.5248  0.0496  0.5000  1
  Er  Er4  1  0.0000  0.0000  0.0000  1
  Ni  Ni5  6  0.0258  0.3978  0.0000  1
  Ni  Ni6  6  0.1278  0.4961  0.5000  1
  Ni  Ni7  6  0.3698  0.0767  0.5000  1
  Ni  Ni8  3  0.1437  0.2873  0.5000  1
  Ni  Ni9  3  0.1448  0.0724  0.5000  1
  Ni  Ni10  3  0.2274  0.6137  0.0000  1
  Ni  Ni11  3  0.2885  0.5770  0.5000  1
  Ni  Ni12  3  0.3699  0.1849  0.0000  1
  Ni  Ni13  3  0.5955  0.1910  0.0000  1
  P  P14  6  0.0713  0.3552  0.5000  1
  P  P15  6  0.4539  0.1216  0.0000  1
  P  P16  3  0.0714  0.1428  0.5000  1
  P  P17  3  0.0875  0.5437  0.0000  1
  P  P18  3  0.2875  0.1438  0.5000  1
  P  P19  1  0.6667  0.3333  0.0000  1
]