data_[Ca4La4Pm12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  Pm  1.1300  1.8500  1.1100
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.5127]
_cell_length_b [11.5420]
_cell_length_c [11.4853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [CaLaPm3]
_chemical_formula_sum '[Ca4 La4 Pm12]'
_cell_volume [730.7842]
_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
[
  Ca  Ca0  4  0.0000  0.3436  0.5000  1
  La  La1  4  0.0000  0.1360  0.0000  1
  Pm  Pm2  8  0.0000  0.3473  0.1957  1
  Pm  Pm3  4  0.0000  0.0000  0.3182  1
]