data_[Ba8Sm4Mn4Te20]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.5962]
_cell_length_b [20.0634]
_cell_length_c [14.3484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2SmMnTe5]
_chemical_formula_sum '[Ba8 Sm4 Mn4 Te20]'
_cell_volume [1323.1544]
_cell_formula_units_Z [4]
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  4  0.0000  0.1185  0.3383  1.0
  Ba  Ba1  4  0.0000  0.1268  0.6939  1.0
  Sm  Sm2  4  0.0000  0.1961  0.0298  1.0
  Mn  Mn3  4  0.0000  0.4380  0.4232  1.0
  Te  Te4  4  0.0000  0.0346  0.0132  1.0
  Te  Te5  4  0.0000  0.3066  0.6767  1.0
  Te  Te6  4  0.0000  0.3095  0.3729  1.0
  Te  Te7  4  0.0000  0.3479  0.0145  1.0
  Te  Te8  4  0.0000  0.4975  0.2615  1.0
]