data_[Zr6Ga6Ru6]
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 [Pmma]
_cell_length_a [12.5931]
_cell_length_b [3.4132]
_cell_length_c [7.0985]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [ZrGaRu]
_chemical_formula_sum '[Zr6 Ga6 Ru6]'
_cell_volume [305.1110]
_cell_formula_units_Z [6]
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  0.0452  0.0000  0.7343  1.0
  Zr  Zr1  2  0.2500  0.0000  0.1618  1.0
  Ga  Ga2  4  0.0932  0.5000  0.0528  1.0
  Ga  Ga3  2  0.2500  0.0000  0.5589  1.0
  Ru  Ru4  4  0.1199  0.5000  0.4284  1.0
  Ru  Ru5  2  0.2500  0.5000  0.8136  1.0
]