data_BaCrFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   4.48
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   100.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCrFe2
_chemical_formula_sum   'Ba1 Cr1 Fe2'
_cell_volume   63.75
_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  0.95  0.24  0.53  1.0
  Cr  Cr1  1  0.02  0.0  0.83  1.0
  Fe  Fe2  1  0.1  0.24  0.05  1.0
  Fe  Fe3  1  0.89  0.0  0.24  1.0

data_BaCrFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   4.48
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   100.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCrFe2
_chemical_formula_sum   'Ba1 Cr1 Fe2'
_cell_volume   63.75
_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  0.95  0.24  0.53  1.0
  Cr  Cr1  1  0.02  0.0  0.83  1.0
  Fe  Fe2  1  0.1  0.24  0.05  1.0
  Fe  Fe3  1  0.89  0.0  0.24  1.0

Ba Cr Fe Fe