data_[Er12Tl2P4S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Tl  1.6200  1.9000  1.3325
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.4107]
_cell_length_b [3.9340]
_cell_length_c [8.1004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0877]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er6TlP2S3]
_chemical_formula_sum '[Er12 Tl2 P4 S6]'
_cell_volume [540.4190]
_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  0.0021  0.0000  0.2715  1
  Er  Er1  4  0.1704  0.5000  0.5775  1
  Er  Er2  4  0.1729  0.5000  0.0962  1
  Tl  Tl3  2  0.0000  0.5000  0.0000  1
  P  P4  4  0.1677  0.0000  0.3363  1
  S  S5  4  0.1675  0.0000  0.8312  1
  S  S6  2  0.0000  0.5000  0.5000  1
]