data_BaZr2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   3.32
_cell_length_c   9.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr2Fe
_chemical_formula_sum   'Ba1 Zr2 Fe1'
_cell_volume   100.09
_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  0.54  1.0
  Zr  Zr2  1  0.66  0.66  0.45  1.0
  Zr  Zr3  1  0.66  0.66  0.63  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0

data_BaZr2Fe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   9.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaZr2Fe
_chemical_formula_sum   'Ba2 Zr4 Fe2'
_cell_volume   200.18
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.54  1.0
  Zr  Zr1  2  0.16  0.5  0.45  1.0
  Zr  Zr2  2  0.16  0.5  0.63  1.0
  Fe  Fe3  2  0.0  0.0  0.0  1.0

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