data_[Sc6Zn6Si6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Zn  1.6500  1.3500  0.8800
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.6695]
_cell_length_b [3.9412]
_cell_length_c [11.6086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1722]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ScZnSi]
_chemical_formula_sum '[Sc6 Zn6 Si6]'
_cell_volume [304.9267]
_cell_formula_units_Z [6]
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
[
  Sc  Sc0  2  0.0290  0.2500  0.7015  1.0
  Sc  Sc1  2  0.3485  0.7500  0.0808  1.0
  Sc  Sc2  2  0.4762  0.7500  0.3793  1.0
  Zn  Zn3  2  0.0068  0.2500  0.0963  1.0
  Zn  Zn4  2  0.1641  0.2500  0.4524  1.0
  Zn  Zn5  2  0.3695  0.7500  0.8009  1.0
  Si  Si6  2  0.2347  0.2500  0.9156  1.0
  Si  Si7  2  0.2362  0.7500  0.5779  1.0
  Si  Si8  2  0.2651  0.2500  0.2507  1.0
]