data_[Mg4Zr8]
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 [12.0284]
_cell_length_b [3.1847]
_cell_length_c [7.4091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4501]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgZr2]
_chemical_formula_sum '[Mg4 Zr8]'
_cell_volume [276.0315]
_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  0.0294  0.5000  0.8089  1.0
  Zr  Zr1  4  0.1429  0.0000  0.5267  1.0
  Zr  Zr2  4  0.1991  0.0000  0.1406  1.0
]