data_ZrInRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   4.38
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   102.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrInRe2
_chemical_formula_sum   'Zr1 In1 Re2'
_cell_volume   72.03
_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  0.21  0.0  0.74  1.0
  In  In0  1  0.72  0.19  0.2  1.0
  Re  Re1  1  0.02  0.0  0.18  1.0
  Re  Re2  1  0.04  0.19  0.25  1.0

data_ZrInRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   4.38
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   102.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrInRe2
_chemical_formula_sum   'Zr1 In1 Re2'
_cell_volume   72.03
_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  0.21  0.0  0.74  1.0
  In  In1  1  0.72  0.19  0.2  1.0
  Re  Re2  1  0.02  0.0  0.18  1.0
  Re  Re3  1  0.04  0.19  0.25  1.0

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