data_[Er6Cu2Ru2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Cu  1.9000  1.3500  0.8200
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6296]
_cell_length_b [5.8528]
_cell_length_c [8.1466]
_cell_angle_alpha [103.3129]
_cell_angle_beta [99.8724]
_cell_angle_gamma [114.3453]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Er3CuRu]
_chemical_formula_sum '[Er6 Cu2 Ru2]'
_cell_volume [226.9855]
_cell_formula_units_Z [2]
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  2  0.0571  0.2128  0.2856  1.0
  Er  Er1  2  0.2905  0.4209  0.7098  1.0
  Er  Er2  2  0.3084  0.8129  0.1245  1.0
  Cu  Cu3  2  0.3227  0.7905  0.4982  1.0
  Ru  Ru4  2  0.2510  0.2515  0.0001  1.0
]