data_[Ta2Ag2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ag  1.9300  1.6000  1.0867
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [18.8091]
_cell_length_b [3.9901]
_cell_length_c [12.8097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [TaAgSe3]
_chemical_formula_sum '[Ta2 Ag2 Se6]'
_cell_volume [961.3605]
_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
[
  Ta  Ta0  2  0.5000  0.0000  0.6824  1
  Ag  Ag1  2  0.5000  0.0000  0.0099  1
  Se  Se2  4  0.3987  0.0000  0.5714  1
  Se  Se3  2  0.5000  0.0000  0.3015  1
]