data_[Li2Ca2Er2Se6]
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 [P2_1/m]
_cell_length_a [8.4080]
_cell_length_b [4.0572]
_cell_length_c [8.8321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiCaErSe3]
_chemical_formula_sum '[Li2 Ca2 Er2 Se6]'
_cell_volume [294.0477]
_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
[
  Li  Li0  2  0.0850  0.2500  0.5844  1.0
  Ca  Ca1  2  0.1857  0.2500  0.2340  1.0
  Er  Er2  2  0.3310  0.7500  0.8318  1.0
  Se  Se3  2  0.1042  0.2500  0.8698  1.0
  Se  Se4  2  0.2221  0.7500  0.5049  1.0
  Se  Se5  2  0.4308  0.7500  0.1663  1.0
]