data_[Ta1Ag1As2]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [2.8510]
_cell_length_b [2.8510]
_cell_length_c [9.9304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [TaAgAs2]
_chemical_formula_sum '[Ta1 Ag1 As2]'
_cell_volume [80.7173]
_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  0.0000  0.0000  0.5114  1
  Ag  Ag1  1  0.5000  0.5000  0.7311  1
  As  As2  1  0.0000  0.0000  0.9488  1
  As  As3  1  0.5000  0.5000  0.3087  1
]