data_ZrReW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   145.14
_cell_angle_beta   129.49
_cell_angle_gamma   62.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrReW2
_chemical_formula_sum   'Zr1 Re1 W2'
_cell_volume   68.13
_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  0.61  1.0
  Re  Re0  1  0.0  0.3  0.36  1.0
  W  W1  1  0.0  0.0  0.18  1.0
  W  W2  1  0.61  0.0  0.23  1.0

data_ZrReW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.6
_cell_length_c   5.39
_cell_angle_alpha   115.25
_cell_angle_beta   107.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrReW2
_chemical_formula_sum   'Zr1 Re1 W2'
_cell_volume   68.13
_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  0.61  0.61  1.0
  Re  Re1  1  0.7  0.06  0.06  1.0
  W  W2  1  0.0  0.18  0.18  1.0
  W  W3  1  0.0  0.23  0.62  1.0

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