data_[Ni1As2Pb1O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  As  2.1800  1.1500  0.6600
  Pb  2.3300  1.8000  1.1225
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [4.9146]
_cell_length_b [4.9146]
_cell_length_c [7.4648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [NiAs2PbO8]
_chemical_formula_sum '[Ni1 As2 Pb1 O8]'
_cell_volume [156.1452]
_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  1  0.0000  0.0000  0.5000  1
  As  As1  2  0.3333  0.6667  0.7098  1
  Pb  Pb2  1  0.0000  0.0000  0.0000  1
  O  O3  6  0.0086  0.3062  0.6536  1
  O  O4  2  0.3333  0.6667  0.9381  1
]