data_[Ni7Se7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P6mm]
_cell_length_a [8.4894]
_cell_length_b [8.4894]
_cell_length_c [17.7328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [NiSe]
_chemical_formula_sum '[Ni7 Se7]'
_cell_volume [1106.7839]
_cell_formula_units_Z [7]
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  6  0.1565  0.3131  0.4409  1
  Ni  Ni1  1  0.0000  0.0000  0.4707  1
  Se  Se2  6  0.2292  0.7708  0.5481  1
  Se  Se3  1  0.0000  0.0000  0.5950  1
]