data_MoW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   103.23
_cell_angle_beta   103.23
_cell_angle_gamma   122.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoW2
_chemical_formula_sum   'Mo2 W4'
_cell_volume   101.61
_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
  Mo  Mo0  1  0.0  0.0  0.24  1.0
  Mo  Mo1  1  0.0  0.0  0.71  1.0
  W  W2  1  0.26  0.95  0.0  1.0
  W  W3  1  0.26  0.05  0.47  1.0
  W  W4  1  0.95  0.15  0.0  1.0
  W  W5  1  0.95  0.26  0.47  1.0

data_MoW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.94
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   76.77
_cell_angle_beta   61.42
_cell_angle_gamma   61.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoW2
_chemical_formula_sum   'Mo2 W4'
_cell_volume   101.61
_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
  Mo  Mo0  1  0.29  0.71  0.0  1.0
  Mo  Mo1  1  0.76  0.24  0.0  1.0
  W  W2  1  0.15  0.0  0.79  1.0
  W  W3  1  0.58  0.47  0.21  1.0
  W  W4  1  0.79  0.47  0.69  1.0
  W  W5  1  0.95  0.0  0.31  1.0

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