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 [C2/m]
_cell_length_a [17.6166]
_cell_length_b [3.9031]
_cell_length_c [10.1093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6359]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrSnSe3]
_chemical_formula_sum '[Zr4 Sn4 Se12]'
_cell_volume [604.1733]
_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  0.1653  0.5000  0.3203  1
  Sn  Sn1  4  0.1396  0.0000  0.8322  1
  Se  Se2  4  0.0506  0.0000  0.2258  1
  Se  Se3  4  0.1715  0.5000  0.0452  1
  Se  Se4  4  0.2066  0.5000  0.6109  1
]