data_[Ta3In1As3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  In  1.7800  1.5500  0.9400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.7278]
_cell_length_b [5.1065]
_cell_length_c [19.4628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [109.8606]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ta3InAs3]
_chemical_formula_sum '[Ta3 In1 As3]'
_cell_volume [441.9296]
_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  0.0959  0.6692  0.5728  1
  Ta  Ta1  1  0.3240  0.2282  0.5348  1
  Ta  Ta2  1  0.6657  0.7460  0.4816  1
  In  In3  1  0.7513  0.0468  0.6214  1
  As  As4  1  0.2026  0.8792  0.4258  1
  As  As5  1  0.3328  0.3858  0.3921  1
  As  As6  1  0.8630  0.3030  0.4715  1
]