data_Mg2VFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   145.71
_cell_angle_beta   132.98
_cell_angle_gamma   59.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2VFe
_chemical_formula_sum   'Mg2 V1 Fe1'
_cell_volume   60.16
_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  Mg1  1  0.56  0.0  0.45  1.0
  Mg  Mg2  1  0.0  0.11  0.13  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.0  0.0  0.59  1.0

data_Mg2VFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   4.21
_cell_length_c   5.28
_cell_angle_alpha   113.51
_cell_angle_beta   107.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2VFe
_chemical_formula_sum   'Mg2 V1 Fe1'
_cell_volume   60.16
_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  0.1  0.55  0.1  1.0
  Mg  Mg1  1  0.87  0.98  0.98  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.41  0.41  0.41  1.0

Mg Mg V Fe