data_ZrNbFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   5.49
_cell_angle_alpha   101.81
_cell_angle_beta   101.81
_cell_angle_gamma   43.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNbFe2
_chemical_formula_sum   'Zr1 Nb1 Fe2'
_cell_volume   64.19
_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  0.0  1.0
  Nb  Nb2  1  0.27  0.0  0.68  1.0
  Fe  Fe0  1  0.03  0.0  0.81  1.0
  Fe  Fe1  1  0.51  0.0  0.54  1.0

data_ZrNbFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   4.17
_cell_length_c   5.49
_cell_angle_alpha   101.81
_cell_angle_beta   90.0
_cell_angle_gamma   111.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNbFe2
_chemical_formula_sum   'Zr1 Nb1 Fe2'
_cell_volume   64.19
_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  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.0  0.73  0.32  1.0
  Fe  Fe2  1  0.0  0.49  0.46  1.0
  Fe  Fe3  1  0.0  0.97  0.19  1.0

Zr Nb Fe Fe