data_[Ca8Sm4Cu4Se16]
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
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0592]
_cell_length_b [13.4176]
_cell_length_c [14.4788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ca2SmCuSe4]
_chemical_formula_sum '[Ca8 Sm4 Cu4 Se16]'
_cell_volume [788.5910]
_cell_formula_units_Z [4]
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  0.0000  0.3691  0.5630  1
  Sm  Sm1  4  0.0000  0.1183  0.7500  1
  Cu  Cu2  4  0.0000  0.1520  0.2500  1
  Se  Se3  8  0.0000  0.2805  0.1274  1
  Se  Se4  4  0.0000  0.0000  0.0000  1
  Se  Se5  4  0.0000  0.4562  0.7500  1
]