data_Zr2TaB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64
_cell_length_b   6.64
_cell_length_c   3.76
_cell_angle_alpha   105.41
_cell_angle_beta   105.41
_cell_angle_gamma   25.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TaB
_chemical_formula_sum   'Zr2 Ta1 B1'
_cell_volume   68.24
_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
  Zr  Zr2  1  0.48  0.0  0.63  1.0
  Zr  Zr3  1  0.44  0.0  0.99  1.0
  Ta  Ta1  1  0.96  0.0  0.81  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Zr2TaB
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   3.76
_cell_length_c   6.64
_cell_angle_alpha   105.41
_cell_angle_beta   102.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TaB
_chemical_formula_sum   'Zr2 Ta1 B1'
_cell_volume   68.24
_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
  Zr  Zr0  1  0.0  0.63  0.48  1.0
  Zr  Zr1  1  0.0  0.99  0.44  1.0
  Ta  Ta2  1  0.0  0.81  0.96  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Zr Zr Ta B
Zr Zr Ta B 0 1 o o o 2 3 + o + 