data_[Li4Er4Ni4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Er  1.2400  1.7500  1.0300
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8170]
_cell_length_b [13.0352]
_cell_length_c [10.2826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiErNiSe3]
_chemical_formula_sum '[Li4 Er4 Ni4 Se12]'
_cell_volume [511.6211]
_cell_formula_units_Z [4]
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
[
  Li  Li0  4  0.0000  0.2216  0.7500  1
  Er  Er1  4  0.0000  0.0000  0.0000  1
  Ni  Ni2  4  0.0000  0.4854  0.2500  1
  Se  Se3  8  0.0000  0.3564  0.0865  1
  Se  Se4  4  0.0000  0.0953  0.2500  1
]