data_[Mg6Zr6]
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 [P2_1/m]
_cell_length_a [6.3353]
_cell_length_b [5.0779]
_cell_length_c [8.5054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8378]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MgZr]
_chemical_formula_sum '[Mg6 Zr6]'
_cell_volume [269.5945]
_cell_formula_units_Z [6]
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  0.0422  0.7500  0.6165  1
  Mg  Mg1  2  0.1970  0.7500  0.2843  1
  Mg  Mg2  2  0.3079  0.2500  0.7223  1
  Zr  Zr3  2  0.1312  0.2500  0.0566  1
  Zr  Zr4  2  0.3633  0.7500  0.9603  1
  Zr  Zr5  2  0.4606  0.2500  0.3842  1
]