data_[Li4Pm8Er4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Pm  1.1300  1.8500  1.1100
  Er  1.2400  1.7500  1.0300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1131]
_cell_length_b [17.1974]
_cell_length_c [12.4071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiPm2ErSe5]
_chemical_formula_sum '[Li4 Pm8 Er4 Se20]'
_cell_volume [877.6155]
_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  0.4863  0.4812  1
  Pm  Pm1  4  0.0000  0.1072  0.6854  1
  Pm  Pm2  4  0.0000  0.1257  0.2962  1
  Er  Er3  4  0.0000  0.1967  0.0027  1
  Se  Se4  4  0.0000  0.0475  0.0720  1
  Se  Se5  4  0.0000  0.2848  0.6606  1
  Se  Se6  4  0.0000  0.3076  0.3439  1
  Se  Se7  4  0.0000  0.3616  0.9979  1
  Se  Se8  4  0.0000  0.4998  0.2840  1
]