data_[Mg3Sc1Zn8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Sc  1.3600  1.6000  0.8850
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.1892]
_cell_length_b [5.1892]
_cell_length_c [8.6689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Mg3ScZn8]
_chemical_formula_sum '[Mg3 Sc1 Zn8]'
_cell_volume [202.1636]
_cell_formula_units_Z [1]
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
[
  Mg  Mg0  1  0.3333  0.6667  0.0604  1.0
  Mg  Mg1  1  0.3333  0.6667  0.4388  1.0
  Mg  Mg2  1  0.6667  0.3333  0.9343  1.0
  Sc  Sc3  1  0.6667  0.3333  0.5607  1.0
  Zn  Zn4  3  0.1694  0.3388  0.7495  1.0
  Zn  Zn5  3  0.3406  0.1703  0.2503  1.0
  Zn  Zn6  1  0.0000  0.0000  0.0048  1.0
  Zn  Zn7  1  0.0000  0.0000  0.5015  1.0
]