data_[Li2Ca2Pm2]
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
  Pm  1.1300  1.8500  1.1100
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.6824]
_cell_length_b [3.6824]
_cell_length_c [14.0243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [LiCaPm]
_chemical_formula_sum '[Li2 Ca2 Pm2]'
_cell_volume [190.1695]
_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  0.6680  1
  Ca  Ca1  2  0.0000  0.0000  0.0158  1
  Pm  Pm2  2  0.0000  0.0000  0.3162  1
]