data_CaZnB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   3.71
_cell_length_c   5.22
_cell_angle_alpha   90.0
_cell_angle_beta   91.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZnB2
_chemical_formula_sum   'Ca1 Zn1 B2'
_cell_volume   64.57
_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
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.61  0.0  0.61  1.0
  B  B0  1  0.25  0.86  0.39  1.0
  B  B1  1  0.97  0.86  0.83  1.0

data_CaZnB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   3.71
_cell_length_c   5.22
_cell_angle_alpha   90.0
_cell_angle_beta   91.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZnB2
_chemical_formula_sum   'Ca1 Zn1 B2'
_cell_volume   64.57
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Zn  Zn1  1  0.61  0.0  0.61  1.0
  B  B2  1  0.25  0.86  0.39  1.0
  B  B3  1  0.97  0.86  0.83  1.0

Ca Zn B B
Ca Zn B B 0 3 - - - 1 2 o - o 1 3 o - o 