data_[Mg2Zr8Sc2]
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 [P2_1/m]
_cell_length_a [5.6221]
_cell_length_b [6.3643]
_cell_length_c [7.8063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6637]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MgZr4Sc]
_chemical_formula_sum '[Mg2 Zr8 Sc2]'
_cell_volume [279.2936]
_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
[
  Mg  Mg0  2  0.5000  0.0000  0.0000  1.0
  Zr  Zr1  4  0.1583  0.0003  0.3405  1.0
  Zr  Zr2  2  0.0042  0.2500  0.9983  1.0
  Zr  Zr3  2  0.3369  0.2500  0.6630  1.0
  Sc  Sc4  2  0.3356  0.7500  0.6682  1.0
]