data_MgW3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   2.81
_cell_length_c   9.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgW3
_chemical_formula_sum   'Mg1 W3'
_cell_volume   67.49
_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
  W  W1  1  0.0  0.0  0.95  1.0
  W  W2  1  0.4  0.81  0.49  1.0
  W  W3  1  0.4  0.81  0.41  1.0

data_MgW3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.86
_cell_length_b   2.81
_cell_length_c   9.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgW3
_chemical_formula_sum   'Mg2 W6'
_cell_volume   134.97
_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  2  0.0  0.0  0.0  1.0
  W  W1  2  0.0  0.0  0.95  1.0
  W  W2  2  0.4  0.0  0.41  1.0
  W  W3  2  0.4  0.0  0.49  1.0

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