data_[Mg4Zn4Ni12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Zn  1.6500  1.3500  0.8800
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [4.8396]
_cell_length_b [6.5569]
_cell_length_c [8.5658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [MgZnNi3]
_chemical_formula_sum '[Mg4 Zn4 Ni12]'
_cell_volume [271.8160]
_cell_formula_units_Z [4]
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  4  0.0000  0.2500  0.0002  1
  Zn  Zn1  4  0.0000  0.0000  0.5000  1
  Ni  Ni2  8  0.2500  0.0649  0.2500  1
  Ni  Ni3  4  0.0000  0.2500  0.7069  1
]