data_CrNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86
_cell_length_b   3.86
_cell_length_c   4.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNi
_chemical_formula_sum   'Cr2 Ni2'
_cell_volume   59.36
_cell_formula_units_Z   2
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  0.23  0.15  1.0
  Cr  Cr1  1  0.93  0.11  0.45  1.0
  Ni  Ni2  1  0.93  0.11  0.15  1.0
  Ni  Ni3  1  0.0  0.23  0.45  1.0

data_CrNi
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   6.69
_cell_length_b   3.86
_cell_length_c   4.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   CrNi
_chemical_formula_sum   'Cr4 Ni4'
_cell_volume   118.71
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, 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  4  0.03  0.5  0.85  1.0
  Ni  Ni1  4  0.02  0.5  0.15  1.0

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