data_MgAl2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   133.72
_cell_angle_beta   133.72
_cell_angle_gamma   67.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAl2W
_chemical_formula_sum   'Mg1 Al2 W1'
_cell_volume   63.52
_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
  Al  Al0  1  0.0  0.96  0.07  1.0
  Al  Al1  1  0.96  0.0  0.07  1.0
  W  W3  1  0.0  0.0  0.14  1.0

data_MgAl2W
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   4.98
_cell_angle_alpha   90.0
_cell_angle_beta   123.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgAl2W
_chemical_formula_sum   'Mg2 Al4 W2'
_cell_volume   127.04
_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  2  0.0  0.0  0.0  1.0
  Al  Al1  4  0.41  0.48  0.89  1.0
  W  W2  2  0.36  0.5  0.86  1.0

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