data_ZnFe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   4.42
_cell_angle_alpha   135.03
_cell_angle_beta   135.03
_cell_angle_gamma   65.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnFe2B
_chemical_formula_sum   'Zn1 Fe2 B1'
_cell_volume   42.57
_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
  Zn  Zn3  1  0.0  0.69  0.86  1.0
  Fe  Fe1  1  0.69  0.0  0.86  1.0
  Fe  Fe2  1  0.0  0.0  0.72  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_ZnFe2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   3.38
_cell_length_c   4.42
_cell_angle_alpha   112.49
_cell_angle_beta   112.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnFe2B
_chemical_formula_sum   'Zn1 Fe2 B1'
_cell_volume   42.57
_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
  Zn  Zn0  1  0.83  0.69  0.83  1.0
  Fe  Fe1  1  0.14  0.0  0.83  1.0
  Fe  Fe2  1  0.28  0.0  0.28  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Zn Fe Fe B