data_[Ca6Sm10]
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
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [3.8472]
_cell_length_b [6.1151]
_cell_length_c [24.7268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ca3Sm5]
_chemical_formula_sum '[Ca6 Sm10]'
_cell_volume [581.7248]
_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  4  0.0000  0.0000  0.1333  1
  Ca  Ca1  2  0.0000  0.5000  0.0000  1
  Sm  Sm2  4  0.0000  0.0000  0.3794  1
  Sm  Sm3  4  0.0000  0.5000  0.2623  1
  Sm  Sm4  2  0.0000  0.5000  0.5000  1
]