data_[Mg3Zr6Zn48]
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 [R3m]
_cell_length_a [8.8857]
_cell_length_b [8.8857]
_cell_length_c [12.9753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Mg(ZrZn8)2]
_chemical_formula_sum '[Mg3 Zr6 Zn48]'
_cell_volume [887.2139]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.9051  1
  Zr  Zr1  3  0.0000  0.0000  0.3396  1
  Zr  Zr2  3  0.0000  0.0000  0.6599  1
  Zn  Zn3  18  0.0299  0.3632  0.6658  1
  Zn  Zn4  9  0.0097  0.5048  0.1482  1
  Zn  Zn5  9  0.1687  0.3374  0.8326  1
  Zn  Zn6  9  0.1757  0.3514  0.1817  1
  Zn  Zn7  3  0.0000  0.0000  0.1132  1
]