data_[Na1Ni1P2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ni  1.9100  1.3500  0.7400
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [5.7537]
_cell_length_b [5.7537]
_cell_length_c [10.9321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [NaNi(PSe4)2]
_chemical_formula_sum '[Na1 Ni1 P2 Se8]'
_cell_volume [313.4224]
_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
[
  Na  Na0  1  0.0000  0.0000  0.0000  1
  Ni  Ni1  1  0.0000  0.0000  0.5000  1
  P  P2  2  0.3333  0.6667  0.7170  1
  Se  Se3  6  0.0509  0.7042  0.3571  1
  Se  Se4  2  0.3333  0.6667  0.9145  1
]