data_ZnFeB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   4.18
_cell_length_c   4.18
_cell_angle_alpha   43.62
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnFeB2
_chemical_formula_sum   'Zn1 Fe1 B2'
_cell_volume   35.52
_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
  Zn  Zn3  1  0.48  0.0  0.15  1.0
  Fe  Fe2  1  0.0  0.0  0.83  1.0
  B  B0  1  0.0  0.0  0.21  1.0
  B  B1  1  0.48  0.0  0.31  1.0

data_ZnFeB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   3.1
_cell_length_c   4.18
_cell_angle_alpha   111.81
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnFeB2
_chemical_formula_sum   'Zn1 Fe1 B2'
_cell_volume   35.52
_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
  Zn  Zn0  1  0.52  0.15  0.15  1.0
  Fe  Fe1  1  0.0  0.83  0.83  1.0
  B  B2  1  0.0  0.21  0.21  1.0
  B  B3  1  0.52  0.31  0.31  1.0

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