data_[Ni4P4Se10]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.0346]
_cell_length_b [10.5335]
_cell_length_c [18.0717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ni2P2Se5]
_chemical_formula_sum '[Ni4 P4 Se10]'
_cell_volume [1148.7337]
_cell_formula_units_Z [2]
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  4  0.3242  0.3219  0.5029  1
  P  P1  2  0.3027  0.0000  0.5831  1
  P  P2  2  0.3202  0.0000  0.4618  1
  Se  Se3  4  0.0267  0.3176  0.5881  1
  Se  Se4  4  0.1376  0.1686  0.4181  1
  Se  Se5  2  0.2067  0.5000  0.4371  1
]