data_[Ni3P2I2]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.5984]
_cell_length_b [4.6639]
_cell_length_c [19.1804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ni3(PI)2]
_chemical_formula_sum '[Ni3 P2 I2]'
_cell_volume [500.8061]
_cell_formula_units_Z [1]
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  2  0.0377  0.2509  0.4984  1
  Ni  Ni1  1  0.4368  0.5000  0.5182  1
  P  P2  1  0.0851  0.0000  0.4034  1
  P  P3  1  0.2491  0.5000  0.4194  1
  I  I4  1  0.1393  0.5000  0.6213  1
  I  I5  1  0.6528  0.0000  0.5408  1
]