data_[Ta1Ag2Se1]
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 [P4mm]
_cell_length_a [3.1751]
_cell_length_b [3.1751]
_cell_length_c [7.3704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [TaAg2Se]
_chemical_formula_sum '[Ta1 Ag2 Se1]'
_cell_volume [74.3026]
_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
[
  Ta  Ta0  1  0.5000  0.5000  0.7310  1
  Ag  Ag1  1  0.0000  0.0000  0.9921  1
  Ag  Ag2  1  0.5000  0.5000  0.2394  1
  Se  Se3  1  0.0000  0.0000  0.5375  1
]