data_[Er12In2Si4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  In  1.7800  1.5500  0.9400
  Si  1.9000  1.1000  0.5400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.2133]
_cell_length_b [4.0814]
_cell_length_c [8.3445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4583]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er6InSi2Se3]
_chemical_formula_sum '[Er12 In2 Si4 Se6]'
_cell_volume [591.7123]
_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  0.0004  0.0000  0.7350  1
  Er  Er1  4  0.1720  0.5000  0.0899  1
  Er  Er2  4  0.1725  0.5000  0.5663  1
  In  In3  2  0.0000  0.5000  0.0000  1
  Si  Si4  4  0.1627  0.0000  0.3219  1
  Se  Se5  4  0.1667  0.0000  0.8256  1
  Se  Se6  2  0.0000  0.5000  0.5000  1
]