data_[Ba4Mn4Sn8Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mn  1.5500  1.4000  0.6483
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.3272]
_cell_length_b [14.4703]
_cell_length_c [14.9667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaMn(SnSe2)2]
_chemical_formula_sum '[Ba4 Mn4 Sn8 Se16]'
_cell_volume [937.1577]
_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  0.1123  0.7500  1
  Mn  Mn1  4  0.0000  0.1596  0.2500  1
  Sn  Sn2  8  0.0000  0.3707  0.5503  1
  Se  Se3  8  0.0000  0.2698  0.1219  1
  Se  Se4  4  0.0000  0.0000  0.0000  1
  Se  Se5  4  0.0000  0.4358  0.7500  1
]