data_[Er4S4F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  S  2.5800  1.0000  0.8800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.0229]
_cell_length_b [4.0229]
_cell_length_c [16.6665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ErSF]
_chemical_formula_sum '[Er4 S4 F4]'
_cell_volume [233.5891]
_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  2  0.0000  0.0000  0.0000  1.0
  Er  Er1  2  0.3333  0.6667  0.7500  1.0
  S  S2  4  0.3333  0.6667  0.5858  1.0
  F  F3  2  0.0000  0.0000  0.2500  1.0
  F  F4  2  0.3333  0.6667  0.2500  1.0
]