data_[Mg28Ti2Cu2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ti  1.5400  1.4000  0.8517
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [10.0095]
_cell_length_b [6.2439]
_cell_length_c [10.9102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Mg14TiCu]
_chemical_formula_sum '[Mg28 Ti2 Cu2]'
_cell_volume [681.8666]
_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  0.2616  0.2493  0.0862  1.0
  Mg  Mg1  4  0.0000  0.2489  0.4174  1.0
  Mg  Mg2  4  0.2513  0.0000  0.8298  1.0
  Mg  Mg3  4  0.2611  0.0000  0.3289  1.0
  Mg  Mg4  4  0.5000  0.2431  0.9188  1.0
  Mg  Mg5  2  0.0000  0.0000  0.1662  1.0
  Mg  Mg6  2  0.0000  0.0000  0.6653  1.0
  Ti  Ti7  2  0.5000  0.0000  0.6711  1.0
  Cu  Cu8  2  0.5000  0.0000  0.1626  1.0
]