data_[Zr8Sc4Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.6625]
_cell_length_b [12.4414]
_cell_length_c [13.7273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Zr2ScSe4]
_chemical_formula_sum '[Zr8 Sc4 Se16]'
_cell_volume [625.5122]
_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  8  0.0000  0.1484  0.0601  1
  Sc  Sc1  4  0.0000  0.3910  0.2500  1
  Se  Se2  8  0.0000  0.2082  0.6289  1
  Se  Se3  4  0.0000  0.0511  0.2500  1
  Se  Se4  4  0.0000  0.5000  0.0000  1
]