data_[Ba1Pr1Sm2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pr  1.1300  1.8500  1.0600
  Sm  1.1700  1.8500  1.2290
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.4832]
_cell_length_b [4.2664]
_cell_length_c [7.5276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0158]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaPr(SmSe2)2]
_chemical_formula_sum '[Ba1 Pr1 Sm2 Se4]'
_cell_volume [227.2103]
_cell_formula_units_Z [1]
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
[
  Ba  Ba0  1  0.5000  0.5000  0.0000  1.0
  Pr  Pr1  1  0.0000  0.0000  0.0000  1.0
  Sm  Sm2  1  0.0000  0.5000  0.5000  1.0
  Sm  Sm3  1  0.5000  0.0000  0.5000  1.0
  Se  Se4  2  0.2334  0.0000  0.7276  1.0
  Se  Se5  2  0.2467  0.5000  0.2648  1.0
]