data_BaCr2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   3.26
_cell_length_c   7.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCr2Fe
_chemical_formula_sum   'Ba1 Cr2 Fe1'
_cell_volume   75.36
_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  0.97  0.0  0.75  1.0
  Cr  Cr1  1  0.58  0.63  0.51  1.0
  Cr  Cr2  1  0.43  0.63  0.99  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

data_BaCr2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   3.26
_cell_length_c   7.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCr2Fe
_chemical_formula_sum   'Ba1 Cr2 Fe1'
_cell_volume   75.36
_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  0.97  0.0  0.75  1.0
  Cr  Cr1  1  0.43  0.63  0.99  1.0
  Cr  Cr2  1  0.58  0.63  0.51  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

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