data_[Er8As4I12]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.6758]
_cell_length_b [4.2779]
_cell_length_c [14.8675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.7682]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er2AsI3]
_chemical_formula_sum '[Er8 As4 I12]'
_cell_volume [1012.0480]
_cell_formula_units_Z [4]
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  0.0855  0.5000  0.4775  1
  Er  Er1  4  0.1336  0.0000  0.8179  1
  As  As2  4  0.0895  0.5000  0.6685  1
  I  I3  4  0.0426  0.0000  0.2776  1
  I  I4  4  0.1734  0.5000  0.0143  1
  I  I5  4  0.2227  0.0000  0.6196  1
]