data_ReNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   8.38
_cell_length_c   5.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReNi3
_chemical_formula_sum   'Re4 Ni12'
_cell_volume   191.8
_cell_formula_units_Z   4
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
  Re  Re12  1  0.35  0.29  0.21  1.0
  Re  Re13  1  0.86  0.1  0.62  1.0
  Re  Re14  1  0.56  0.29  0.56  1.0
  Re  Re15  1  0.07  0.1  0.97  1.0
  Ni  Ni0  1  0.05  0.1  0.47  1.0
  Ni  Ni1  1  0.1  0.0  0.97  1.0
  Ni  Ni2  1  0.1  0.19  0.97  1.0
  Ni  Ni3  1  0.11  0.19  0.55  1.0
  Ni  Ni4  1  0.11  0.38  0.55  1.0
  Ni  Ni5  1  0.58  0.29  0.89  1.0
  Ni  Ni6  1  0.84  0.1  0.29  1.0
  Ni  Ni7  1  0.31  0.0  0.62  1.0
  Ni  Ni8  1  0.31  0.19  0.62  1.0
  Ni  Ni9  1  0.32  0.19  0.21  1.0
  Ni  Ni10  1  0.32  0.38  0.21  1.0
  Ni  Ni11  1  0.37  0.29  0.7  1.0

data_ReNi3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.42
_cell_length_b   5.18
_cell_length_c   8.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ReNi3
_chemical_formula_sum   'Re4 Ni12'
_cell_volume   191.8
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Re  Re0  2  0.15  0.03  0.4  1.0
  Re  Re1  2  0.36  0.38  0.4  1.0
  Ni  Ni2  2  0.13  0.7  0.4  1.0
  Ni  Ni3  2  0.34  0.89  0.4  1.0
  Ni  Ni4  2  0.39  0.38  0.31  1.0
  Ni  Ni5  2  0.39  0.38  0.5  1.0
  Ni  Ni6  2  0.4  0.97  0.5  1.0
  Ni  Ni7  2  0.4  0.97  0.69  1.0

Re Re Re Re Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni
Re Re Re Re Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni 0 13 o o o 0 14 o o o 1 4 + o o 2 15 o o o 3 5 o o o 3 6 o o o 4 7 o o o 4 10 - o o 4 11 o o o 7 12 o o o 7 8 o o o 7 11 o o o 8 15 o o o 8 12 o o o 9 15 o o o 11 12 o o o 12 15 o o o 