data_[Ca2Sm12Tm6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sm  1.1700  1.8500  1.2290
  Tm  1.2500  1.7500  1.0950
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.3538]
_cell_length_b [3.6277]
_cell_length_c [15.5353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7024]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca(Sm2Tm)3]
_chemical_formula_sum '[Ca2 Sm12 Tm6]'
_cell_volume [676.4032]
_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
[
  Ca  Ca0  2  0.3697  0.7500  0.9509  1
  Sm  Sm1  2  0.1124  0.2500  0.8457  1
  Sm  Sm2  2  0.1301  0.7500  0.0509  1
  Sm  Sm3  2  0.1876  0.2500  0.4985  1
  Sm  Sm4  2  0.3304  0.2500  0.7328  1
  Sm  Sm5  2  0.3909  0.2500  0.1826  1
  Sm  Sm6  2  0.4380  0.7500  0.5793  1
  Tm  Tm7  2  0.0762  0.7500  0.6483  1
  Tm  Tm8  2  0.1233  0.2500  0.2343  1
  Tm  Tm9  2  0.3232  0.7500  0.3588  1
]