data_[Ca3Pm36Ge21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pm  1.1300  1.8500  1.1100
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [15.2837]
_cell_length_b [15.2837]
_cell_length_c [8.5704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaPm12Ge7]
_chemical_formula_sum '[Ca3 Pm36 Ge21]'
_cell_volume [1733.7534]
_cell_formula_units_Z [3]
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
[
  Ca  Ca0  3  0.0000  0.0000  0.0000  1
  Pm  Pm1  18  0.0000  0.2685  0.0000  1
  Pm  Pm2  18  0.1019  0.2037  0.3687  1
  Ge  Ge3  18  0.1090  0.5545  0.4186  1
  Ge  Ge4  3  0.0000  0.0000  0.5000  1
]