data_MgW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   104.11
_cell_angle_beta   104.11
_cell_angle_gamma   120.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgW2
_chemical_formula_sum   'Mg2 W4'
_cell_volume   101.05
_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  0.27  1.0
  Mg  Mg1  1  0.0  0.0  0.8  1.0
  W  W2  1  0.88  0.27  0.54  1.0
  W  W3  1  0.27  0.88  0.0  1.0
  W  W4  1  0.88  0.04  0.0  1.0
  W  W5  1  0.27  0.12  0.54  1.0

data_MgW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.07
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   75.89
_cell_angle_beta   60.41
_cell_angle_gamma   60.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgW2
_chemical_formula_sum   'Mg2 W4'
_cell_volume   101.05
_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  0.2  1.0
  Mg  Mg1  1  0.0  0.0  0.73  1.0
  W  W2  1  0.04  0.84  0.0  1.0
  W  W3  1  0.12  0.16  0.46  1.0
  W  W4  1  0.27  0.61  0.46  1.0
  W  W5  1  0.88  0.39  0.0  1.0

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