data_TaAg2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   2.89
_cell_length_c   7.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAg2B
_chemical_formula_sum   'Ta1 Ag2 B1'
_cell_volume   60.92
_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  0.77  0.0  0.32  1.0
  Ag  Ag0  1  0.0  0.0  0.03  1.0
  Ag  Ag1  1  0.77  0.0  0.3  1.0
  B  B2  1  0.0  0.0  0.68  1.0

data_TaAg2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   2.89
_cell_length_c   7.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAg2B
_chemical_formula_sum   'Ta1 Ag2 B1'
_cell_volume   60.92
_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  0.77  0.0  0.32  1.0
  Ag  Ag1  1  0.0  0.0  0.03  1.0
  Ag  Ag2  1  0.77  0.0  0.3  1.0
  B  B3  1  0.0  0.0  0.68  1.0

Ta Ag Ag B
Ta Ag Ag B 0 2 o o o 0 1 + o o 0 3 + o o 1 2 - o o 1 3 o o - 2 3 + o o 3 3 o + o 3 3 + o o 