data_[Ta2Al2As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Al  1.6100  1.2500  0.6750
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.7772]
_cell_length_b [7.7898]
_cell_length_c [3.4792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2872]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TaAlAs2]
_chemical_formula_sum '[Ta2 Al2 As4]'
_cell_volume [142.7170]
_cell_formula_units_Z [2]
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  2  0.3704  0.0000  0.5207  1
  Al  Al1  2  0.3316  0.5000  0.2538  1
  As  As2  4  0.1480  0.2084  0.8638  1
]