data_[Mg8Zr4]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.0214]
_cell_length_b [3.2400]
_cell_length_c [7.9365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5287]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg2Zr]
_chemical_formula_sum '[Mg8 Zr4]'
_cell_volume [270.2493]
_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  0.0203  0.0000  0.2930  1
  Mg  Mg1  4  0.1880  0.5000  0.6253  1
  Zr  Zr2  4  0.1468  0.5000  0.0415  1
]