data_[Ni14Se14]
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 [P1]
_cell_length_a [6.4729]
_cell_length_b [19.1671]
_cell_length_c [19.1671]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NiSe]
_chemical_formula_sum '[Ni14 Se14]'
_cell_volume [2059.4111]
_cell_formula_units_Z [14]
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  0.0465  0.3977  0.5368  1
  Ni  Ni1  1  0.0531  0.5348  0.6651  1
  Ni  Ni2  1  0.1217  0.3407  0.3803  1
  Ni  Ni3  1  0.1579  0.5796  0.4406  1
  Ni  Ni4  1  0.2226  0.5772  0.5697  1
  Ni  Ni5  1  0.4372  0.4804  0.6257  1
  Ni  Ni6  1  0.4753  0.3552  0.4423  1
  Ni  Ni7  1  0.5067  0.6333  0.6698  1
  Ni  Ni8  1  0.5086  0.5389  0.3766  1
  Ni  Ni9  1  0.6247  0.6370  0.5403  1
  Ni  Ni10  1  0.6283  0.3905  0.3321  1
  Ni  Ni11  1  0.7476  0.5042  0.5636  1
  Ni  Ni12  1  0.8871  0.6489  0.6508  1
  Ni  Ni13  1  0.9917  0.4410  0.3340  1
  Se  Se14  1  0.0095  0.4763  0.4711  1
  Se  Se15  1  0.1769  0.4217  0.6594  1
  Se  Se16  1  0.1847  0.6618  0.7222  1
  Se  Se17  1  0.2018  0.2791  0.4509  1
  Se  Se18  1  0.2022  0.5202  0.3050  1
  Se  Se19  1  0.4217  0.2844  0.3041  1
  Se  Se20  1  0.4296  0.6709  0.4605  1
  Se  Se21  1  0.4943  0.4989  0.4747  1
  Se  Se22  1  0.6355  0.7440  0.6732  1
  Se  Se23  1  0.6753  0.3747  0.5488  1
  Se  Se24  1  0.7115  0.5622  0.7099  1
  Se  Se25  1  0.7119  0.4621  0.2697  1
  Se  Se26  1  0.9102  0.3068  0.2736  1
  Se  Se27  1  0.9822  0.6774  0.5494  1
]