data_BaFe2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   6.28
_cell_angle_alpha   109.11
_cell_angle_beta   109.11
_cell_angle_gamma   58.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFe2Co
_chemical_formula_sum   'Ba1 Fe2 Co1'
_cell_volume   84.36
_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  0.4  0.0  0.91  1.0
  Fe  Fe2  1  0.02  0.0  0.43  1.0
  Fe  Fe3  1  0.78  0.0  0.39  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0

data_BaFe2Co
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.11
_cell_length_c   6.28
_cell_angle_alpha   70.89
_cell_angle_beta   71.21
_cell_angle_gamma   60.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFe2Co
_chemical_formula_sum   'Ba1 Fe2 Co1'
_cell_volume   84.36
_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  0.49  0.91  1.0
  Fe  Fe1  1  0.0  0.38  0.39  1.0
  Fe  Fe2  1  0.0  0.6  0.43  1.0
  Co  Co3  1  0.0  0.0  0.0  1.0

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