data_[Er6Fe1S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Fe  1.8300  1.4000  0.8525
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.7731]
_cell_length_b [7.7731]
_cell_length_c [3.8085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Er6FeS2]
_chemical_formula_sum '[Er6 Fe1 S2]'
_cell_volume [199.2836]
_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  3  0.0000  0.4084  0.0000  1
  Er  Er1  3  0.0000  0.7550  0.5000  1
  Fe  Fe2  1  0.0000  0.0000  0.0000  1
  S  S3  2  0.3333  0.6667  0.5000  1
]