data_[Mg28Zr2Cu2]
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 [Amm2]
_cell_length_a [10.0510]
_cell_length_b [6.2440]
_cell_length_c [11.1122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Mg14ZrCu]
_chemical_formula_sum '[Mg28 Zr2 Cu2]'
_cell_volume [697.3849]
_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  8  0.2576  0.2488  0.5842  1.0
  Mg  Mg1  4  0.0000  0.2453  0.9168  1.0
  Mg  Mg2  4  0.2464  0.0000  0.3303  1.0
  Mg  Mg3  4  0.2722  0.0000  0.8240  1.0
  Mg  Mg4  4  0.5000  0.2369  0.4292  1.0
  Mg  Mg5  2  0.0000  0.0000  0.1641  1.0
  Mg  Mg6  2  0.0000  0.0000  0.6668  1.0
  Zr  Zr7  2  0.5000  0.0000  0.1777  1.0
  Cu  Cu8  2  0.5000  0.0000  0.6542  1.0
]