data_[Er2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.2650]
_cell_length_b [5.6172]
_cell_length_c [9.4861]
_cell_angle_alpha [76.0987]
_cell_angle_beta [86.4000]
_cell_angle_gamma [89.5942]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ErSe3]
_chemical_formula_sum '[Er2 Se6]'
_cell_volume [220.1630]
_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  0.2327  0.8034  0.3627  1.0
  Se  Se1  2  0.0526  0.3194  0.8784  1.0
  Se  Se2  2  0.2353  0.9498  0.8411  1.0
  Se  Se3  2  0.2818  0.2773  0.4317  1.0
]