data_Ba2CrFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62
_cell_length_b   6.82
_cell_length_c   6.82
_cell_angle_alpha   44.06
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CrFe
_chemical_formula_sum   'Ba2 Cr1 Fe1'
_cell_volume   117.3
_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  0.4  1.0
  Ba  Ba1  1  0.81  0.0  0.93  1.0
  Cr  Cr2  1  0.0  0.0  0.07  1.0
  Fe  Fe3  1  0.81  0.0  0.9  1.0

data_Ba2CrFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   5.12
_cell_length_c   6.82
_cell_angle_alpha   112.03
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CrFe
_chemical_formula_sum   'Ba2 Cr1 Fe1'
_cell_volume   117.3
_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  0.4  0.4  1.0
  Ba  Ba1  1  0.19  0.93  0.93  1.0
  Cr  Cr2  1  0.0  0.07  0.07  1.0
  Fe  Fe3  1  0.19  0.9  0.9  1.0

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