data_[Er8Ga20Ru12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Ga  1.8100  1.3000  0.7600
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2653]
_cell_length_b [24.9722]
_cell_length_c [6.4855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Er2Ga5Ru3]
_chemical_formula_sum '[Er8 Ga20 Ru12]'
_cell_volume [690.7936]
_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
[
  Er  Er0  4  0.0000  0.1738  0.2475  1
  Er  Er1  4  0.0000  0.4743  0.2650  1
  Ga  Ga2  4  0.0000  0.0623  0.4467  1
  Ga  Ga3  4  0.0000  0.1162  0.8007  1
  Ga  Ga4  4  0.0000  0.2733  0.9890  1
  Ga  Ga5  4  0.0000  0.3022  0.4150  1
  Ga  Ga6  4  0.0000  0.4062  0.6698  1
  Ru  Ru7  4  0.0000  0.0395  0.0610  1
  Ru  Ru8  4  0.0000  0.2117  0.6889  1
  Ru  Ru9  4  0.0000  0.3729  0.0515  1
]