data_ZrSnB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   141.26
_cell_angle_beta   141.26
_cell_angle_gamma   55.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSnB2
_chemical_formula_sum   'Zr1 Sn1 B2'
_cell_volume   57.44
_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  0.0  0.67  1.0
  Sn  Sn2  1  0.75  0.0  0.34  1.0
  B  B0  1  0.0  0.75  0.34  1.0
  B  B1  1  0.0  0.0  0.0  1.0

data_ZrSnB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   3.51
_cell_length_c   5.29
_cell_angle_alpha   109.37
_cell_angle_beta   109.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSnB2
_chemical_formula_sum   'Zr1 Sn1 B2'
_cell_volume   57.44
_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  0.33  0.0  0.33  1.0
  Sn  Sn1  1  0.66  0.0  0.42  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  B  B3  1  0.42  0.75  0.42  1.0

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