data_[Er3Nb1Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Nb  1.6000  1.4500  0.8200
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.2961]
_cell_length_b [3.2961]
_cell_length_c [13.4870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Er3NbRu4]
_chemical_formula_sum '[Er3 Nb1 Ru4]'
_cell_volume [146.5285]
_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  2  0.5000  0.5000  0.2495  1
  Er  Er1  1  0.5000  0.5000  0.5000  1
  Nb  Nb2  1  0.5000  0.5000  0.0000  1
  Ru  Ru3  2  0.0000  0.0000  0.1098  1
  Ru  Ru4  2  0.0000  0.0000  0.3717  1
]