data_[Ca1Tb3Sm7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tb  1.1000  1.7500  0.9815
  Sm  1.1700  1.8500  1.2290
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [7.1953]
_cell_length_b [7.1953]
_cell_length_c [8.7321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CaTb3Sm7]
_chemical_formula_sum '[Ca1 Tb3 Sm7]'
_cell_volume [391.5085]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5543  1
  Tb  Tb1  3  0.1694  0.3387  0.2116  1
  Sm  Sm2  3  0.0041  0.5021  0.5489  1
  Sm  Sm3  3  0.3372  0.1686  0.8909  1
  Sm  Sm4  1  0.3333  0.6667  0.8764  1
]