data_[Ca3Tm9Al24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tm  1.2500  1.7500  1.0950
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.5372]
_cell_length_b [5.5372]
_cell_length_c [27.2576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CaTm3Al8]
_chemical_formula_sum '[Ca3 Tm9 Al24]'
_cell_volume [723.7713]
_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  0.8752  1
  Tm  Tm1  3  0.0000  0.0000  0.3751  1
  Tm  Tm2  3  0.0000  0.0000  0.4997  1
  Tm  Tm3  3  0.0000  0.0000  0.9998  1
  Al  Al4  9  0.0011  0.5006  0.9388  1
  Al  Al5  9  0.1675  0.3351  0.7696  1
  Al  Al6  3  0.0000  0.0000  0.1875  1
  Al  Al7  3  0.0000  0.0000  0.6873  1
]