data_[Er3As1P2Ir9]
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
  P  2.1900  1.0000  0.5500
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.1190]
_cell_length_b [6.1190]
_cell_length_c [8.8362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Er3AsP2Ir9]
_chemical_formula_sum '[Er3 As1 P2 Ir9]'
_cell_volume [286.5163]
_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  0.3333  0.6667  0.7148  1
  Er  Er1  1  0.0000  0.0000  0.0000  1
  As  As2  1  0.0000  0.0000  0.5000  1
  P  P3  2  0.3333  0.6667  0.1719  1
  Ir  Ir4  6  0.1462  0.2924  0.2786  1
  Ir  Ir5  3  0.0000  0.5000  0.0000  1
]