data_[Er4Al1Se2S1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Al  1.6100  1.2500  0.6750
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.0729]
_cell_length_b [3.9285]
_cell_length_c [7.1352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4943]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Er4AlSe2S]
_chemical_formula_sum '[Er4 Al1 Se2 S1]'
_cell_volume [188.0203]
_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  0.2426  0.0000  0.7340  1
  Er  Er1  2  0.2470  0.5000  0.2534  1
  Al  Al2  1  0.5000  0.0000  0.5000  1
  Se  Se3  1  0.0000  0.0000  0.0000  1
  Se  Se4  1  0.5000  0.5000  0.0000  1
  S  S5  1  0.0000  0.5000  0.5000  1
]