data_TaBi2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   3.24
_cell_angle_alpha   101.43
_cell_angle_beta   101.43
_cell_angle_gamma   104.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBi2As
_chemical_formula_sum   'Ta1 Bi2 As1'
_cell_volume   97.04
_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  Ta3  1  0.5  0.0  0.0  1.0
  Bi  Bi1  1  0.23  0.26  0.53  1.0
  Bi  Bi2  1  0.23  0.74  0.53  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_TaBi2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   5.72
_cell_length_c   5.72
_cell_angle_alpha   104.55
_cell_angle_beta   101.43
_cell_angle_gamma   101.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBi2As
_chemical_formula_sum   'Ta1 Bi2 As1'
_cell_volume   97.04
_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  0.0  0.5  0.0  1.0
  Bi  Bi1  1  0.53  0.23  0.26  1.0
  Bi  Bi2  1  0.53  0.23  0.74  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Ta Bi Bi As
Ta Bi Bi As 0 2 o - - 1 3 o o o 