data_ZrMoW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   120.24
_cell_angle_beta   119.78
_cell_angle_gamma   89.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMoW
_chemical_formula_sum   'Zr2 Mo2 W2'
_cell_volume   112.17
_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
  Zr  Zr0  1  0.7  0.36  0.04  1.0
  Zr  Zr1  1  0.0  0.36  0.79  1.0
  Mo  Mo2  1  0.65  0.36  0.91  1.0
  Mo  Mo3  1  0.35  0.36  0.91  1.0
  W  W4  1  0.0  0.72  0.0  1.0
  W  W5  1  0.0  0.0  0.0  1.0

data_ZrMoW
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.39
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   60.22
_cell_angle_beta   60.12
_cell_angle_gamma   60.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMoW
_chemical_formula_sum   'Zr2 Mo2 W2'
_cell_volume   112.17
_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
  Zr  Zr0  1  0.36  0.0  0.43  1.0
  Zr  Zr1  1  0.36  0.3  0.68  1.0
  Mo  Mo2  1  0.36  0.35  0.56  1.0
  Mo  Mo3  1  0.36  0.65  0.56  1.0
  W  W4  1  0.0  0.0  0.0  1.0
  W  W5  1  0.72  0.0  0.28  1.0

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