data_MgNbFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   5.23
_cell_angle_alpha   94.04
_cell_angle_beta   94.04
_cell_angle_gamma   33.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNbFe2
_chemical_formula_sum   'Mg1 Nb1 Fe2'
_cell_volume   59.88
_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
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Nb  Nb3  1  0.17  0.0  0.61  1.0
  Fe  Fe0  1  0.41  0.0  0.33  1.0
  Fe  Fe1  1  0.92  0.0  0.89  1.0

data_MgNbFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.63
_cell_length_b   4.55
_cell_length_c   5.23
_cell_angle_alpha   94.04
_cell_angle_beta   90.0
_cell_angle_gamma   106.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNbFe2
_chemical_formula_sum   'Mg1 Nb1 Fe2'
_cell_volume   59.88
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.0  0.83  0.39  1.0
  Fe  Fe2  1  0.0  0.08  0.11  1.0
  Fe  Fe3  1  0.0  0.59  0.67  1.0

Mg Nb Fe Fe