data_[Mg4Ga20Ni12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ga  1.8100  1.3000  0.7600
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.8333]
_cell_length_b [8.7654]
_cell_length_c [8.1995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6695]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgGa5Ni3]
_chemical_formula_sum '[Mg4 Ga20 Ni12]'
_cell_volume [604.9182]
_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  0.2462  0.0000  0.2468  1
  Ga  Ga1  8  0.0121  0.2665  0.3377  1
  Ga  Ga2  4  0.0000  0.2645  0.0000  1
  Ga  Ga3  4  0.2385  0.0000  0.9121  1
  Ga  Ga4  4  0.2404  0.0000  0.5783  1
  Ni  Ni5  4  0.0030  0.0000  0.6624  1
  Ni  Ni6  4  0.0129  0.5000  0.1669  1
  Ni  Ni7  2  0.0000  0.0000  0.0000  1
  Ni  Ni8  2  0.0000  0.5000  0.5000  1
]