data_[Sm12Te4P2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Te  2.1000  1.4000  1.2933
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.6477]
_cell_length_b [4.2099]
_cell_length_c [8.5943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5184]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm6Te2PSe3]
_chemical_formula_sum '[Sm12 Te4 P2 Se6]'
_cell_volume [658.6525]
_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
[
  Sm  Sm0  4  0.0047  0.0000  0.7746  1.0
  Sm  Sm1  4  0.1535  0.5000  0.0649  1.0
  Sm  Sm2  4  0.1553  0.5000  0.6057  1.0
  Te  Te3  4  0.1693  0.0000  0.3423  1.0
  P  P4  2  0.0000  0.5000  0.0000  1.0
  Se  Se5  4  0.1717  0.0000  0.8431  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]