data_[Zr4Sn4Se16]
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 [Cmc2_1]
_cell_length_a [3.8361]
_cell_length_b [16.7450]
_cell_length_c [11.0609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [ZrSnSe4]
_chemical_formula_sum '[Zr4 Sn4 Se16]'
_cell_volume [710.4928]
_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  0.0000  0.3479  0.2319  1.0
  Sn  Sn1  4  0.0000  0.2250  0.0269  1.0
  Se  Se2  4  0.0000  0.0332  0.7567  1.0
  Se  Se3  4  0.0000  0.0987  0.5659  1.0
  Se  Se4  4  0.0000  0.2659  0.7913  1.0
  Se  Se5  4  0.0000  0.3818  0.4882  1.0
]