data_[Er6Ir1I10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Ir  2.2000  1.3500  0.7650
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7123]
_cell_length_b [9.6561]
_cell_length_c [9.7125]
_cell_angle_alpha [106.9717]
_cell_angle_beta [96.5019]
_cell_angle_gamma [104.1263]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Er6IrI10]
_chemical_formula_sum '[Er6 Ir1 I10]'
_cell_volume [657.4711]
_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  0.1562  0.8773  0.3359  1.0
  Er  Er1  2  0.3852  0.9567  0.7387  1.0
  Er  Er2  2  0.4671  0.2797  0.5825  1.0
  Ir  Ir3  1  0.5000  0.0000  0.5000  1.0
  I  I4  2  0.0453  0.1844  0.4080  1.0
  I  I5  2  0.1575  0.5521  0.2272  1.0
  I  I6  2  0.2467  0.9146  0.0389  1.0
  I  I7  2  0.2707  0.2528  0.8419  1.0
  I  I8  2  0.4123  0.6254  0.6779  1.0
]