data_ReRuW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.73
_cell_length_b   4.39
_cell_length_c   5.22
_cell_angle_alpha   90.0
_cell_angle_beta   99.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReRuW2
_chemical_formula_sum   'Re1 Ru1 W2'
_cell_volume   61.76
_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
  Re  Re0  1  0.95  0.0  0.57  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.8  0.19  0.29  1.0
  W  W3  1  0.11  0.19  0.86  1.0

data_ReRuW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   4.39
_cell_length_c   5.22
_cell_angle_alpha   90.0
_cell_angle_beta   99.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReRuW2
_chemical_formula_sum   'Re1 Ru1 W2'
_cell_volume   61.76
_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
  Re  Re0  1  0.95  0.0  0.57  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.11  0.19  0.86  1.0
  W  W3  1  0.8  0.19  0.29  1.0

Re Ru W W
Re Ru W W 0 2 o o o 0 3 + o o 1 3 o o - 1 2 - o o 