data_[Li4Ca4Er4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Er  1.2400  1.7500  1.0300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0481]
_cell_length_b [13.1892]
_cell_length_c [10.5997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiCaErSe3]
_chemical_formula_sum '[Li4 Ca4 Er4 Se12]'
_cell_volume [565.9316]
_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  0.0190  0.7500  1
  Ca  Ca1  4  0.0000  0.2562  0.2500  1
  Er  Er2  4  0.0000  0.5000  0.0000  1
  Se  Se3  8  0.0000  0.1398  0.5706  1
  Se  Se4  4  0.0000  0.4101  0.7500  1
]