data_[Ca2Sm4Er6Se12]
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
  Er  1.2400  1.7500  1.0300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.0529]
_cell_length_b [4.0756]
_cell_length_c [8.2434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3929]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaSm2(ErSe2)3]
_chemical_formula_sum '[Ca2 Sm4 Er6 Se12]'
_cell_volume [587.4769]
_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  0.5000  0.0000  1.0
  Sm  Sm1  4  0.1730  0.0000  0.3437  1.0
  Er  Er2  4  0.1698  0.0000  0.8294  1.0
  Er  Er3  2  0.0000  0.5000  0.5000  1.0
  Se  Se4  4  0.0016  0.0000  0.7464  1.0
  Se  Se5  4  0.1610  0.5000  0.5896  1.0
  Se  Se6  4  0.1669  0.5000  0.0748  1.0
]