data_ZrZnB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   140.63
_cell_angle_beta   140.63
_cell_angle_gamma   56.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrZnB2
_chemical_formula_sum   'Zr1 Zn1 B2'
_cell_volume   51.16
_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  Zr3  1  0.0  0.7  0.22  1.0
  Zn  Zn2  1  0.0  0.0  0.43  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.7  0.0  0.22  1.0

data_ZrZnB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   3.4
_cell_length_c   5.04
_cell_angle_alpha   109.68
_cell_angle_beta   109.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrZnB2
_chemical_formula_sum   'Zr1 Zn1 B2'
_cell_volume   51.16
_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  0.48  0.7  0.48  1.0
  Zn  Zn1  1  0.57  0.0  0.57  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  B  B3  1  0.78  0.0  0.48  1.0

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