data_[Ca2Sm2Cl8]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2432]
_cell_length_b [6.7517]
_cell_length_c [6.6056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8937]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaSmCl4]
_chemical_formula_sum '[Ca2 Sm2 Cl8]'
_cell_volume [322.8597]
_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  0.5000  0.0000  0.5000  1
  Sm  Sm1  2  0.0000  0.0000  0.0000  1
  Cl  Cl2  4  0.1716  0.6491  0.1495  1
  Cl  Cl3  4  0.3467  0.1477  0.1434  1
]