data_[Er14Ir4S4]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.8526]
_cell_length_b [14.7447]
_cell_length_c [9.0303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Er7(IrS)2]
_chemical_formula_sum '[Er14 Ir4 S4]'
_cell_volume [512.9673]
_cell_formula_units_Z [2]
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  4  0.0000  0.1199  0.7355  1
  Er  Er1  4  0.0000  0.3194  0.9495  1
  Er  Er2  4  0.0000  0.3634  0.5762  1
  Er  Er3  2  0.0000  0.0000  0.3248  1
  Ir  Ir4  4  0.0000  0.2395  0.2490  1
  S  S5  2  0.0000  0.0000  0.9826  1
  S  S6  2  0.0000  0.5000  0.0774  1
]