data_[Ba2Ca8Se10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.3418]
_cell_length_b [4.3170]
_cell_length_c [10.6321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaCa4Se5]
_chemical_formula_sum '[Ba2 Ca8 Se10]'
_cell_volume [573.2784]
_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
[
  Ba  Ba0  2  0.0000  0.0000  0.0000  1
  Ca  Ca1  4  0.0977  0.5000  0.4021  1
  Ca  Ca2  4  0.1999  0.0000  0.7917  1
  Se  Se3  4  0.1096  0.5000  0.8889  1
  Se  Se4  4  0.2061  0.0000  0.3146  1
  Se  Se5  2  0.0000  0.0000  0.5000  1
]