data_[Ta6Ag6As6]
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 [Amm2]
_cell_length_a [20.6967]
_cell_length_b [4.4262]
_cell_length_c [9.7858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [TaAgAs]
_chemical_formula_sum '[Ta6 Ag6 As6]'
_cell_volume [896.4664]
_cell_formula_units_Z [6]
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  4  0.4064  0.0000  0.7399  1
  Ta  Ta1  2  0.5000  0.0000  0.2561  1
  Ag  Ag2  4  0.3678  0.0000  0.0390  1
  Ag  Ag3  2  0.5000  0.0000  0.9461  1
  As  As4  4  0.3624  0.0000  0.3288  1
  As  As5  2  0.5000  0.0000  0.5726  1
]