data_[Li2Pm8Se10]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [9.3033]
_cell_length_b [9.3033]
_cell_length_c [5.8871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [LiPm4Se5]
_chemical_formula_sum '[Li2 Pm8 Se10]'
_cell_volume [509.5364]
_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  0.0000  0.0000  0.0000  1
  Pm  Pm1  8  0.0994  0.7000  0.5000  1
  Se  Se2  8  0.0952  0.7108  0.0000  1
  Se  Se3  2  0.0000  0.0000  0.5000  1
]