data_[Ba1Sn1P2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [6.3787]
_cell_length_b [6.3787]
_cell_length_c [9.5290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [BaSn(PSe4)2]
_chemical_formula_sum '[Ba1 Sn1 P2 Se8]'
_cell_volume [335.7676]
_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  1.0
  Sn  Sn1  1  0.0000  0.0000  0.5000  1.0
  P  P2  2  0.3333  0.6667  0.2522  1.0
  Se  Se3  6  0.0132  0.3410  0.6866  1.0
  Se  Se4  2  0.3333  0.6667  0.0242  1.0
]