data_CrReNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.57
_cell_length_b   2.57
_cell_length_c   7.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrReNi2
_chemical_formula_sum   'Cr1 Re1 Ni2'
_cell_volume   48.71
_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
  Cr  Cr0  1  0.0  0.0  0.67  1.0
  Re  Re3  1  0.78  0.0  0.78  1.0
  Ni  Ni1  1  0.78  0.0  0.02  1.0
  Ni  Ni2  1  0.0  0.0  0.62  1.0

data_CrReNi2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.57
_cell_length_b   2.57
_cell_length_c   7.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CrReNi2
_chemical_formula_sum   'Cr1 Re1 Ni2'
_cell_volume   48.75
_cell_formula_units_Z   1
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
  Cr  Cr0  1  0.0  0.0  0.67  1.0
  Re  Re1  1  0.78  0.0  0.78  1.0
  Ni  Ni2  1  0.0  0.0  0.62  1.0
  Ni  Ni3  1  0.78  0.0  0.02  1.0

Cr Re Ni Ni
Cr Re Ni Ni 0 3 o o o 0 1 - o o 1 2 o o + 