data_[Er2Sc6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.6148]
_cell_length_b [3.7518]
_cell_length_c [10.8008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5118]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Er(ScS2)3]
_chemical_formula_sum '[Er2 Sc6 S12]'
_cell_volume [405.4309]
_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  2  0.0477  0.7500  0.6966  1.0
  Sc  Sc1  2  0.1603  0.7500  0.0867  1.0
  Sc  Sc2  2  0.3176  0.2500  0.5003  1.0
  Sc  Sc3  2  0.4391  0.7500  0.8346  1.0
  S  S4  2  0.0806  0.2500  0.9069  1.0
  S  S5  2  0.1160  0.7500  0.4652  1.0
  S  S6  2  0.1989  0.2500  0.2498  1.0
  S  S7  2  0.2634  0.2500  0.7288  1.0
  S  S8  2  0.3934  0.7500  0.0599  1.0
  S  S9  2  0.4752  0.7500  0.6133  1.0
]