data_[K1Ca2Sm1Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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/m]
_cell_length_a [6.4444]
_cell_length_b [8.6782]
_cell_length_c [6.6818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2946]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [KCa2SmCl8]
_chemical_formula_sum '[K1 Ca2 Sm1 Cl8]'
_cell_volume [373.6793]
_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
[
  K  K0  1  0.0000  0.5000  0.0000  1.0
  Ca  Ca1  2  0.5000  0.2555  0.5000  1.0
  Sm  Sm2  1  0.0000  0.0000  0.0000  1.0
  Cl  Cl3  4  0.2340  0.2201  0.1758  1.0
  Cl  Cl4  2  0.2726  0.0000  0.6768  1.0
  Cl  Cl5  2  0.2826  0.5000  0.6412  1.0
]