data_[Zr2Sc4Se8]
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 [C2/m]
_cell_length_a [14.2461]
_cell_length_b [3.8535]
_cell_length_c [6.7781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7275]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr(ScSe2)2]
_chemical_formula_sum '[Zr2 Sc4 Se8]'
_cell_volume [329.3684]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1.0
  Sc  Sc1  4  0.2475  0.5000  0.7642  1.0
  Se  Se2  4  0.1223  0.0000  0.7910  1.0
  Se  Se3  4  0.1280  0.5000  0.2960  1.0
]