data_Ba2CrNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   8.93
_cell_angle_alpha   103.72
_cell_angle_beta   103.72
_cell_angle_gamma   58.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CrNi
_chemical_formula_sum   'Ba2 Cr1 Ni1'
_cell_volume   147.58
_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
  Ba  Ba0  1  0.09  0.0  0.08  1.0
  Ba  Ba1  1  0.29  0.0  0.51  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.69  0.0  0.3  1.0

data_Ba2CrNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.4
_cell_length_b   4.48
_cell_length_c   8.93
_cell_angle_alpha   103.72
_cell_angle_beta   90.0
_cell_angle_gamma   119.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CrNi
_chemical_formula_sum   'Ba2 Cr1 Ni1'
_cell_volume   147.58
_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
  Ba  Ba0  1  0.0  0.71  0.49  1.0
  Ba  Ba1  1  0.0  0.91  0.92  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.31  0.7  1.0

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