data_[Zr4Sn4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.0013]
_cell_length_b [3.8993]
_cell_length_c [14.7535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrSnSe3]
_chemical_formula_sum '[Zr4 Sn4 Se12]'
_cell_volume [575.3571]
_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  0.1553  0.2500  0.0471  1.0
  Sn  Sn1  4  0.0598  0.2500  0.6590  1.0
  Se  Se2  4  0.0130  0.2500  0.8900  1.0
  Se  Se3  4  0.1772  0.2500  0.4852  1.0
  Se  Se4  4  0.2362  0.7500  0.7143  1.0
]