data_[Ba4Ag4As4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ag  1.9300  1.6000  1.0867
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.0573]
_cell_length_b [7.8211]
_cell_length_c [9.0263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3155]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaAgAsSe3]
_chemical_formula_sum '[Ba4 Ag4 As4 Se12]'
_cell_volume [711.3522]
_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  0.2095  0.5000  0.1819  1.0
  Ag  Ag1  4  0.0000  0.3081  0.5000  1.0
  As  As2  4  0.0865  0.0000  0.1782  1.0
  Se  Se3  8  0.0462  0.2489  0.8063  1.0
  Se  Se4  4  0.2348  0.5000  0.5602  1.0
]