data_[Zr12Ga12Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ga  1.8100  1.3000  0.7600
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4735]
_cell_length_b [3.8302]
_cell_length_c [13.7956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3142]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr3Ga3Ru]
_chemical_formula_sum '[Zr12 Ga12 Ru4]'
_cell_volume [525.3799]
_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
[
  Zr  Zr0  4  0.0231  0.5000  0.3771  1
  Zr  Zr1  4  0.1164  0.5000  0.9264  1
  Zr  Zr2  4  0.2361  0.5000  0.2368  1
  Ga  Ga3  4  0.0111  0.0000  0.2235  1
  Ga  Ga4  4  0.1118  0.0000  0.0751  1
  Ga  Ga5  4  0.1277  0.0000  0.5384  1
  Ru  Ru6  4  0.2244  0.0000  0.3839  1
]