data_[Mg3Zr1Cu8]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.0247]
_cell_length_b [5.0247]
_cell_length_c [8.0314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Mg3ZrCu8]
_chemical_formula_sum '[Mg3 Zr1 Cu8]'
_cell_volume [175.6055]
_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  0.0000  0.9465  1
  Mg  Mg1  1  0.6667  0.3333  0.0580  1
  Mg  Mg2  1  0.6667  0.3333  0.4309  1
  Zr  Zr3  1  0.0000  0.0000  0.5661  1
  Cu  Cu4  3  0.1647  0.3294  0.2510  1
  Cu  Cu5  3  0.5032  0.0064  0.7494  1
  Cu  Cu6  1  0.3333  0.6667  0.5001  1
  Cu  Cu7  1  0.3333  0.6667  0.9973  1
]