data_[Ca2Nd16Tm6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Nd  1.1400  1.8500  1.2765
  Tm  1.2500  1.7500  1.0950
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [19.0070]
_cell_length_b [3.6501]
_cell_length_c [12.6327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9742]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaNd8Tm3]
_chemical_formula_sum '[Ca2 Nd16 Tm6]'
_cell_volume [823.7039]
_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  0.2491  0.0000  0.3767  1
  Nd  Nd1  2  0.0773  0.5000  0.2031  1
  Nd  Nd2  2  0.0783  0.0000  0.4594  1
  Nd  Nd3  2  0.0805  0.0000  0.9551  1
  Nd  Nd4  2  0.2449  0.0000  0.8677  1
  Nd  Nd5  2  0.2489  0.5000  0.1176  1
  Nd  Nd6  2  0.4109  0.0000  0.7829  1
  Nd  Nd7  2  0.4129  0.5000  0.0399  1
  Nd  Nd8  2  0.4204  0.5000  0.5422  1
  Tm  Tm9  2  0.0808  0.5000  0.7045  1
  Tm  Tm10  2  0.2457  0.5000  0.6273  1
  Tm  Tm11  2  0.4171  0.0000  0.2898  1
]