data_[Ca14Ac1Sm1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ac  1.1000  1.9500  1.2600
  Sm  1.1700  1.8500  1.2290
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [7.7828]
_cell_length_b [7.7828]
_cell_length_c [11.0242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ca14AcSm]
_chemical_formula_sum '[Ca14 Ac1 Sm1]'
_cell_volume [667.7621]
_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  8  0.2530  0.2530  0.2486  1
  Ca  Ca1  2  0.0000  0.5000  0.0000  1
  Ca  Ca2  2  0.0000  0.5000  0.5000  1
  Ca  Ca3  1  0.0000  0.0000  0.5000  1
  Ca  Ca4  1  0.5000  0.5000  0.5000  1
  Ac  Ac5  1  0.0000  0.0000  0.0000  1
  Sm  Sm6  1  0.5000  0.5000  0.0000  1
]