data_[Mg4Zr8Sc4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [5.0538]
_cell_length_b [10.8635]
_cell_length_c [6.6757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [MgZr2Sc]
_chemical_formula_sum '[Mg4 Zr8 Sc4]'
_cell_volume [366.5128]
_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
[
  Mg  Mg0  4  0.2500  0.0919  0.7487  1
  Zr  Zr1  4  0.2500  0.0871  0.2471  1
  Zr  Zr2  4  0.2500  0.3431  0.5096  1
  Sc  Sc3  4  0.2500  0.3392  0.9946  1
]