data_[Sm2P2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7821]
_cell_length_b [6.9807]
_cell_length_c [8.1701]
_cell_angle_alpha [88.2934]
_cell_angle_beta [86.8224]
_cell_angle_gamma [84.0581]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SmPSe4]
_chemical_formula_sum '[Sm2 P2 Se8]'
_cell_volume [384.0228]
_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  2  0.2045  0.7156  0.0549  1.0
  P  P1  2  0.3054  0.2555  0.8107  1.0
  Se  Se2  2  0.0881  0.5121  0.7572  1.0
  Se  Se3  2  0.1199  0.0118  0.7784  1.0
  Se  Se4  2  0.3727  0.2731  0.0761  1.0
  Se  Se5  2  0.4247  0.7609  0.3468  1.0
]