data_[Ta1Tl1As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Tl  1.6200  1.9000  1.3325
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.3251]
_cell_length_b [2.9570]
_cell_length_c [5.6026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5087]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [TaTlAs2]
_chemical_formula_sum '[Ta1 Tl1 As2]'
_cell_volume [80.8988]
_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  0.5000  0.5000  1
  Tl  Tl1  1  0.5000  0.0000  0.5000  1
  As  As2  1  0.0000  0.0000  0.0000  1
  As  As3  1  0.5000  0.5000  0.0000  1
]