data_[Ba2Sm2Mn2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sm  1.1700  1.8500  1.2290
  Mn  1.5500  1.4000  0.6483
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.2375]
_cell_length_b [10.8741]
_cell_length_c [7.4502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0998]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaSmMnSe3]
_chemical_formula_sum '[Ba2 Sm2 Mn2 Se6]'
_cell_volume [329.8359]
_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
[
  Ba  Ba0  2  0.2491  0.2500  0.9887  1
  Sm  Sm1  2  0.5000  0.0000  0.5000  1
  Mn  Mn2  2  0.0240  0.7500  0.5632  1
  Se  Se3  4  0.1330  0.5659  0.7732  1
  Se  Se4  2  0.4234  0.7500  0.3595  1
]