data_MgCr2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   2.48
_cell_angle_alpha   98.52
_cell_angle_beta   98.52
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCr2Fe
_chemical_formula_sum   'Mg1 Cr2 Fe1'
_cell_volume   50.7
_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  Mg3  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.87  0.15  0.18  1.0
  Cr  Cr1  1  0.87  0.85  0.18  1.0
  Fe  Fe2  1  0.49  0.0  0.0  1.0

data_MgCr2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.48
_cell_length_b   4.85
_cell_length_c   4.97
_cell_angle_alpha   115.87
_cell_angle_beta   98.52
_cell_angle_gamma   101.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCr2Fe
_chemical_formula_sum   'Mg1 Cr2 Fe1'
_cell_volume   50.7
_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
  Cr  Cr1  1  0.03  0.85  0.72  1.0
  Cr  Cr2  1  0.34  0.15  0.03  1.0
  Fe  Fe3  1  -0.0  0.0  0.49  1.0

Mg Cr Cr Fe