data_BaTaAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37
_cell_length_b   5.07
_cell_length_c   5.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaAs2
_chemical_formula_sum   'Ba1 Ta1 As2'
_cell_volume   90.55
_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
  Ba  Ba2  1  0.69  0.0  0.65  1.0
  Ta  Ta3  1  0.69  0.53  0.0  1.0
  As  As0  1  0.0  0.53  0.65  1.0
  As  As1  1  0.0  0.0  0.0  1.0

data_BaTaAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   5.07
_cell_length_c   5.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaAs2
_chemical_formula_sum   'Ba1 Ta1 As2'
_cell_volume   90.55
_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
  Ba  Ba0  1  0.69  0.0  0.65  1.0
  Ta  Ta1  1  0.69  0.53  0.0  1.0
  As  As2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.0  0.53  0.65  1.0

Ba Ta As As
Ba Ta As As 0 2 + - o 0 3 + o + 1 2 + o - 1 3 + + o 