data_Zr2ZnB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   3.26
_cell_length_c   7.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ZnB
_chemical_formula_sum   'Zr2 Zn1 B1'
_cell_volume   64.6
_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  0.39  0.63  0.63  1.0
  Zr  Zr3  1  0.39  0.63  0.52  1.0
  Zn  Zn1  1  0.0  0.0  0.57  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Zr2ZnB
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   3.26
_cell_length_c   7.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ZnB
_chemical_formula_sum   'Zr2 Zn1 B1'
_cell_volume   64.6
_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  0.39  0.63  0.52  1.0
  Zr  Zr1  1  0.39  0.63  0.63  1.0
  Zn  Zn2  1  0.0  0.0  0.57  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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