data_[Er2Sc2Cl8]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.6725]
_cell_length_b [3.6297]
_cell_length_c [18.4063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ErScCl4]
_chemical_formula_sum '[Er2 Sc2 Cl8]'
_cell_volume [846.6545]
_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  0.3641  0.2500  0.5008  1
  Sc  Sc1  2  0.1286  0.7500  0.5003  1
  Cl  Cl2  2  0.0406  0.2500  0.5812  1
  Cl  Cl3  2  0.1988  0.2500  0.4124  1
  Cl  Cl4  2  0.2838  0.7500  0.5925  1
  Cl  Cl5  2  0.4605  0.7500  0.4135  1
]