data_[Mg1Zn3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [2.9016]
_cell_length_b [4.6758]
_cell_length_c [4.8824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [MgZn3]
_chemical_formula_sum '[Mg1 Zn3]'
_cell_volume [66.2400]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.3353  1.0
  Zn  Zn1  1  0.0000  0.0000  0.9967  1.0
  Zn  Zn2  1  0.5000  0.0000  0.5036  1.0
  Zn  Zn3  1  0.5000  0.5000  0.8310  1.0
]