data_Zn2FeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.6
_cell_length_b   2.6
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2FeB
_chemical_formula_sum   'Zn2 Fe1 B1'
_cell_volume   46.83
_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  Zn2  1  0.76  0.0  0.44  1.0
  Zn  Zn3  1  0.76  0.0  0.52  1.0
  Fe  Fe1  1  0.0  0.0  0.48  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Zn2FeB
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.6
_cell_length_b   2.6
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2FeB
_chemical_formula_sum   'Zn2 Fe1 B1'
_cell_volume   46.83
_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  0.76  0.0  0.44  1.0
  Zn  Zn1  1  0.76  0.0  0.52  1.0
  Fe  Fe2  1  0.0  0.0  0.48  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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