data_[Er5Cu4Ir1]
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
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.4126]
_cell_length_b [3.4126]
_cell_length_c [17.3721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Er5Cu4Ir]
_chemical_formula_sum '[Er5 Cu4 Ir1]'
_cell_volume [202.3072]
_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  0.0973  1.0
  Er  Er1  2  0.5000  0.5000  0.2994  1.0
  Er  Er2  1  0.5000  0.5000  0.5000  1.0
  Cu  Cu3  2  0.0000  0.0000  0.2001  1.0
  Cu  Cu4  2  0.0000  0.0000  0.4002  1.0
  Ir  Ir5  1  0.0000  0.0000  0.0000  1.0
]