data_[Sm2Mn2Cu2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Mn  1.5500  1.4000  0.6483
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.8574]
_cell_length_b [3.9281]
_cell_length_c [8.7346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9704]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SmMnCuSe3]
_chemical_formula_sum '[Sm2 Mn2 Cu2 Se6]'
_cell_volume [262.7133]
_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  0.1895  0.2500  0.2464  1.0
  Mn  Mn1  2  0.3337  0.7500  0.8391  1.0
  Cu  Cu2  2  0.0806  0.2500  0.5822  1.0
  Se  Se3  2  0.0961  0.2500  0.8671  1.0
  Se  Se4  2  0.2512  0.7500  0.5175  1.0
  Se  Se5  2  0.4265  0.7500  0.1519  1.0
]