data_[Zr16In16Se32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.7520]
_cell_length_b [11.0590]
_cell_length_c [15.4742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9832]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZrInSe2]
_chemical_formula_sum '[Zr16 In16 Se32]'
_cell_volume [1980.6571]
_cell_formula_units_Z [16]
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  8  0.0991  0.2137  0.6699  1
  Zr  Zr1  8  0.1113  0.4267  0.8314  1
  In  In2  8  0.0964  0.1942  0.3967  1
  In  In3  8  0.1894  0.4555  0.1256  1
  Se  Se4  8  0.0454  0.3097  0.9615  1
  Se  Se5  8  0.2271  0.2052  0.2159  1
  Se  Se6  8  0.2345  0.0901  0.5817  1
  Se  Se7  4  0.0000  0.0491  0.7500  1
  Se  Se8  4  0.0000  0.3880  0.2500  1
]