data_Ba2CrCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83
_cell_length_b   6.83
_cell_length_c   6.83
_cell_angle_alpha   146.27
_cell_angle_beta   135.84
_cell_angle_gamma   56.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CrCu
_chemical_formula_sum   'Ba2 Cr1 Cu1'
_cell_volume   122.19
_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  0.0  0.31  1.0
  Ba  Ba1  1  0.98  0.0  0.9  1.0
  Cr  Cr2  1  0.0  0.0  0.08  1.0
  Cu  Cu3  1  0.0  0.57  0.75  1.0

data_Ba2CrCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   5.13
_cell_length_c   6.83
_cell_angle_alpha   112.08
_cell_angle_beta   106.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CrCu
_chemical_formula_sum   'Ba2 Cr1 Cu1'
_cell_volume   122.19
_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  0.08  0.1  0.08  1.0
  Ba  Ba1  1  0.69  0.69  0.69  1.0
  Cr  Cr2  1  0.92  0.92  0.92  1.0
  Cu  Cu3  1  0.25  0.82  0.82  1.0

Ba Ba Cr Cu
Ba Ba Cr Cu 0 2 o o o 1 2 + o + 2 3 o - - 