data_[Mg28Cu2Ni2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Cu  1.9000  1.3500  0.8200
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [9.6220]
_cell_length_b [6.3927]
_cell_length_c [10.8176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Mg14CuNi]
_chemical_formula_sum '[Mg28 Cu2 Ni2]'
_cell_volume [665.3939]
_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  0.2871  0.2466  0.4071  1.0
  Mg  Mg1  4  0.0000  0.2487  0.0813  1.0
  Mg  Mg2  4  0.2491  0.0000  0.6662  1.0
  Mg  Mg3  4  0.2530  0.0000  0.1682  1.0
  Mg  Mg4  4  0.5000  0.2489  0.1128  1.0
  Mg  Mg5  2  0.0000  0.0000  0.3380  1.0
  Mg  Mg6  2  0.0000  0.0000  0.8380  1.0
  Cu  Cu7  2  0.5000  0.0000  0.8201  1.0
  Ni  Ni8  2  0.5000  0.0000  0.3184  1.0
]