data_[Ni3P9O27]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [10.0650]
_cell_length_b [10.0650]
_cell_length_c [7.3730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ni(PO3)3]
_chemical_formula_sum '[Ni3 P9 O27]'
_cell_volume [646.8548]
_cell_formula_units_Z [3]
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
[
  Ni  Ni0  3  0.0000  0.0000  0.9932  1.0
  P  P1  9  0.0052  0.5761  0.4780  1.0
  O  O2  9  0.0263  0.6671  0.2914  1.0
  O  O3  9  0.0814  0.1892  0.8387  1.0
  O  O4  9  0.1887  0.0936  0.1496  1.0
]