data_Mg2FeW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   4.38
_cell_angle_alpha   113.43
_cell_angle_beta   113.43
_cell_angle_gamma   32.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2FeW
_chemical_formula_sum   'Mg2 Fe1 W1'
_cell_volume   61.33
_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  0.4  0.0  0.08  1.0
  Mg  Mg2  1  0.04  0.0  0.91  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  W  W3  1  0.22  0.0  0.99  1.0

data_Mg2FeW
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   4.38
_cell_length_c   5.34
_cell_angle_alpha   113.43
_cell_angle_beta   106.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2FeW
_chemical_formula_sum   'Mg2 Fe1 W1'
_cell_volume   61.33
_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  0.08  0.4  1.0
  Mg  Mg1  1  0.0  0.91  0.04  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.0  0.99  0.22  1.0

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