data_ZrRe2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   2.95
_cell_angle_alpha   104.21
_cell_angle_beta   104.21
_cell_angle_gamma   116.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRe2Sb
_chemical_formula_sum   'Zr1 Re2 Sb1'
_cell_volume   71.82
_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  0.77  0.36  0.31  1.0
  Re  Re1  1  0.77  0.64  0.31  1.0
  Sb  Sb2  1  0.92  0.0  0.0  1.0

data_ZrRe2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   5.17
_cell_length_c   5.54
_cell_angle_alpha   117.04
_cell_angle_beta   104.21
_cell_angle_gamma   92.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRe2Sb
_chemical_formula_sum   'Zr1 Re2 Sb1'
_cell_volume   71.82
_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  0.66  0.36  0.13  1.0
  Re  Re2  1  0.95  0.64  0.42  1.0
  Sb  Sb3  1  0.0  0.0  0.92  1.0

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