data_[Ca2Sm6Se8]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [8.4057]
_cell_length_b [11.8050]
_cell_length_c [4.1539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [CaSm3Se4]
_chemical_formula_sum '[Ca2 Sm6 Se8]'
_cell_volume [412.1809]
_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  0.0000  0.0000  0.5000  1
  Sm  Sm1  4  0.2500  0.2500  0.0000  1
  Sm  Sm2  2  0.0000  0.5000  0.5000  1
  Se  Se3  4  0.0000  0.2477  0.5000  1
  Se  Se4  4  0.2473  0.0000  0.0000  1
]