data_[Er2Nb4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Nb  1.6000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.8795]
_cell_length_b [4.8247]
_cell_length_c [9.1168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7604]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er(NbSe3)2]
_chemical_formula_sum '[Er2 Nb4 Se12]'
_cell_volume [501.3167]
_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  0.0000  0.0000  0.5000  1
  Nb  Nb1  4  0.1745  0.0000  0.1206  1
  Se  Se2  4  0.0157  0.0000  0.2011  1
  Se  Se3  4  0.1485  0.5000  0.5998  1
  Se  Se4  4  0.1990  0.5000  0.0531  1
]