data_[Pr3Er6Tm3S18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Er  1.2400  1.7500  1.0300
  Tm  1.2500  1.7500  1.0950
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.9390]
_cell_length_b [6.9390]
_cell_length_c [18.4683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [PrEr2TmS6]
_chemical_formula_sum '[Pr3 Er6 Tm3 S18]'
_cell_volume [770.1060]
_cell_formula_units_Z [3]
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
[
  Pr  Pr0  3  0.0000  0.0000  0.1919  1
  Er  Er1  3  0.0000  0.0000  0.4820  1
  Er  Er2  3  0.0000  0.0000  0.9870  1
  Tm  Tm3  3  0.0000  0.0000  0.6832  1
  S  S4  9  0.0021  0.3077  0.0818  1
  S  S5  9  0.0263  0.7213  0.5830  1
]