data_BaFe2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   4.69
_cell_angle_alpha   121.07
_cell_angle_beta   121.07
_cell_angle_gamma   88.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFe2Co
_chemical_formula_sum   'Ba1 Fe2 Co1'
_cell_volume   71.85
_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  0.31  0.0  0.69  1.0
  Fe  Fe2  1  0.0  0.31  0.69  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.0  0.0  0.37  1.0

data_BaFe2Co
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.69
_cell_angle_alpha   119.47
_cell_angle_beta   119.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFe2Co
_chemical_formula_sum   'Ba1 Fe2 Co1'
_cell_volume   71.85
_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  0.31  0.0  0.62  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.62  0.31  0.62  1.0
  Co  Co3  1  0.63  0.0  0.63  1.0

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