data_ZrRe2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   2.77
_cell_angle_alpha   101.63
_cell_angle_beta   101.63
_cell_angle_gamma   119.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRe2Au
_chemical_formula_sum   'Zr1 Re2 Au1'
_cell_volume   68.11
_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  Re1  1  0.84  0.6  0.27  1.0
  Re  Re2  1  0.84  0.4  0.27  1.0
  Au  Au0  1  0.8  0.0  0.0  1.0

data_ZrRe2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   5.15
_cell_length_c   5.56
_cell_angle_alpha   115.99
_cell_angle_beta   101.63
_cell_angle_gamma   95.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRe2Au
_chemical_formula_sum   'Zr1 Re2 Au1'
_cell_volume   68.11
_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  0.67  0.4  0.24  1.0
  Re  Re2  1  0.87  0.6  0.44  1.0
  Au  Au3  1  0.0  0.0  0.8  1.0

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