data_[Mg14Zr1Zn1]
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 [P-6m2]
_cell_length_a [6.3862]
_cell_length_b [6.3862]
_cell_length_c [10.0790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Mg14ZrZn]
_chemical_formula_sum '[Mg14 Zr1 Zn1]'
_cell_volume [355.9883]
_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  6  0.1617  0.3234  0.2471  1
  Mg  Mg1  3  0.0070  0.5035  0.5000  1
  Mg  Mg2  3  0.5009  0.0017  0.0000  1
  Mg  Mg3  2  0.6667  0.3333  0.2531  1
  Zr  Zr4  1  0.0000  0.0000  0.5000  1
  Zn  Zn5  1  0.0000  0.0000  0.0000  1
]