data_MgW3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   8.95
_cell_length_c   2.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgW3
_chemical_formula_sum   'Mg2 W6'
_cell_volume   133.34
_cell_formula_units_Z   2
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  0.48  1.0
  Mg  Mg1  1  0.76  0.47  0.23  1.0
  W  W2  1  0.76  0.0  0.99  1.0
  W  W3  1  0.0  0.47  0.71  1.0
  W  W4  1  0.38  0.71  0.0  1.0
  W  W5  1  0.13  0.71  0.0  1.0
  W  W6  1  0.13  0.24  0.0  1.0
  W  W7  1  0.38  0.24  0.0  1.0

data_MgW3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.7
_cell_length_b   5.51
_cell_length_c   8.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgW3
_chemical_formula_sum   'Mg2 W6'
_cell_volume   133.34
_cell_formula_units_Z   2
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  0.23  0.76  0.47  1.0
  Mg  Mg1  1  0.48  0.0  0.0  1.0
  W  W2  1  0.0  0.13  0.71  1.0
  W  W3  1  0.0  0.38  0.71  1.0
  W  W4  1  0.0  0.13  0.24  1.0
  W  W5  1  0.0  0.38  0.24  1.0
  W  W6  1  0.71  0.0  0.47  1.0
  W  W7  1  0.99  0.76  0.0  1.0

Mg Mg W W W W W W
Mg Mg W W W W W W 0 2 - o - 0 2 - o o 1 3 + o - 1 3 + o o 4 5 o o o 6 7 o o o 