data_[Mg4Zr2Zn2]
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
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.5082]
_cell_length_b [2.9765]
_cell_length_c [5.4675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5191]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mg2ZrZn]
_chemical_formula_sum '[Mg4 Zr2 Zn2]'
_cell_volume [164.7754]
_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  0.0092  0.0000  0.0292  1
  Mg  Mg1  2  0.2720  0.5000  0.2278  1
  Zr  Zr2  2  0.2332  0.0000  0.7062  1
  Zn  Zn3  2  0.4856  0.0000  0.5368  1
]