data_MgNbFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   2.67
_cell_angle_alpha   96.27
_cell_angle_beta   96.27
_cell_angle_gamma   108.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNbFe2
_chemical_formula_sum   'Mg1 Nb1 Fe2'
_cell_volume   58.52
_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
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Nb  Nb3  1  0.83  0.0  0.0  1.0
  Fe  Fe0  1  0.16  0.02  0.31  1.0
  Fe  Fe1  1  0.16  0.98  0.31  1.0

data_MgNbFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.67
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   108.89
_cell_angle_beta   96.27
_cell_angle_gamma   96.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNbFe2
_chemical_formula_sum   'Mg1 Nb1 Fe2'
_cell_volume   58.52
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.0  0.83  0.0  1.0
  Fe  Fe2  1  0.31  0.16  0.98  1.0
  Fe  Fe3  1  0.31  0.16  0.02  1.0

Mg Nb Fe Fe
Mg Nb Fe Fe 0 1 - o o 2 3 o - o 