data_[Ba1Mn2Sn1Se8]
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 [P-3]
_cell_length_a [6.3060]
_cell_length_b [6.3060]
_cell_length_c [9.2871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [BaMn2SnSe8]
_chemical_formula_sum '[Ba1 Mn2 Sn1 Se8]'
_cell_volume [319.8291]
_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  0.0000  0.0000  0.0000  1
  Mn  Mn1  2  0.3333  0.6667  0.7578  1
  Sn  Sn2  1  0.0000  0.0000  0.5000  1
  Se  Se3  6  0.0193  0.6675  0.3121  1
  Se  Se4  2  0.3333  0.6667  0.9957  1
]