data_[Er1As4Ru6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  As  2.1800  1.1500  0.6600
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [7.1818]
_cell_length_b [7.1818]
_cell_length_c [3.8522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Er(As2Ru3)2]
_chemical_formula_sum '[Er1 As4 Ru6]'
_cell_volume [172.0675]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1.0
  As  As1  3  0.1895  0.3790  0.5000  1.0
  As  As2  1  0.6667  0.3333  0.0000  1.0
  Ru  Ru3  3  0.0714  0.5357  0.0000  1.0
  Ru  Ru4  3  0.3997  0.1998  0.5000  1.0
]