data_MgFe2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   2.61
_cell_angle_alpha   97.23
_cell_angle_beta   97.23
_cell_angle_gamma   111.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFe2Si
_chemical_formula_sum   'Mg1 Fe2 Si1'
_cell_volume   50.91
_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
  Fe  Fe0  1  0.02  0.09  0.27  1.0
  Fe  Fe1  1  0.02  0.91  0.27  1.0
  Si  Si3  1  0.62  0.0  0.0  1.0

data_MgFe2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.61
_cell_length_b   4.63
_cell_length_c   4.63
_cell_angle_alpha   111.04
_cell_angle_beta   97.23
_cell_angle_gamma   97.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFe2Si
_chemical_formula_sum   'Mg1 Fe2 Si1'
_cell_volume   50.91
_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
  Fe  Fe1  1  0.27  0.02  0.09  1.0
  Fe  Fe2  1  0.27  0.02  0.91  1.0
  Si  Si3  1  0.0  0.62  0.0  1.0

Mg Fe Fe Si
Mg Fe Fe Si 0 1 o o o 0 2 o - o 0 3 - o o 1 2 o - o 1 3 - o o 2 3 - + o 