data_ZrRe2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   9.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRe2W
_chemical_formula_sum   'Zr1 Re2 W1'
_cell_volume   66.69
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Re  Re0  1  0.6  0.0  0.38  1.0
  Re  Re1  1  0.6  0.0  0.7  1.0
  W  W2  1  0.0  0.0  0.54  1.0

data_ZrRe2W
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   9.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRe2W
_chemical_formula_sum   'Zr1 Re2 W1'
_cell_volume   66.69
_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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.6  0.0  0.38  1.0
  Re  Re2  1  0.6  0.0  0.7  1.0
  W  W3  1  0.0  0.0  0.54  1.0

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