data_Mg2FeW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   138.07
_cell_angle_beta   138.07
_cell_angle_gamma   60.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2FeW
_chemical_formula_sum   'Mg2 Fe1 W1'
_cell_volume   60.99
_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  0.85  0.0  0.23  1.0
  Mg  Mg2  1  0.0  0.85  0.23  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  W  W3  1  0.0  0.0  0.46  1.0

data_Mg2FeW
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   120.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2FeW
_chemical_formula_sum   'Mg4 Fe2 W2'
_cell_volume   121.97
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.2  0.42  0.62  1.0
  Fe  Fe1  2  0.0  0.0  0.0  1.0
  W  W2  2  0.04  0.5  0.54  1.0

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