data_[Zr4Ni8Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.3258]
_cell_length_b [3.7260]
_cell_length_c [6.9147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7168]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrNi2Se3]
_chemical_formula_sum '[Zr4 Ni8 Se12]'
_cell_volume [490.7766]
_cell_formula_units_Z [4]
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
[
  Zr  Zr0  4  0.1484  0.0000  0.5268  1.0
  Ni  Ni1  4  0.0499  0.5000  0.6486  1.0
  Ni  Ni2  4  0.2182  0.0000  0.9069  1.0
  Se  Se3  4  0.0721  0.5000  0.3173  1.0
  Se  Se4  4  0.0929  0.0000  0.8479  1.0
  Se  Se5  4  0.2489  0.0000  0.2692  1.0
]