data_[Er12Pt4Se6S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Pt  2.2800  1.3500  0.8050
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9016]
_cell_length_b [11.9760]
_cell_length_c [7.2535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3535]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er6Pt2Se3S]
_chemical_formula_sum '[Er12 Pt4 Se6 S2]'
_cell_volume [569.0253]
_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  8  0.2475  0.8300  0.2307  1
  Er  Er1  4  0.2376  0.5000  0.2327  1
  Pt  Pt2  4  0.0000  0.3328  0.0000  1
  Se  Se3  4  0.0000  0.1622  0.5000  1
  Se  Se4  2  0.0000  0.5000  0.5000  1
  S  S5  2  0.0000  0.0000  0.0000  1
]