data_BaZr2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.1
_cell_length_b   4.1
_cell_length_c   8.05
_cell_angle_alpha   103.13
_cell_angle_beta   103.13
_cell_angle_gamma   57.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr2Fe
_chemical_formula_sum   'Ba1 Zr2 Fe1'
_cell_volume   110.11
_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  0.56  0.0  0.89  1.0
  Zr  Zr2  1  0.33  0.0  0.73  1.0
  Zr  Zr3  1  0.79  0.0  0.04  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0

data_BaZr2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   4.1
_cell_length_c   8.05
_cell_angle_alpha   103.13
_cell_angle_beta   90.0
_cell_angle_gamma   118.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr2Fe
_chemical_formula_sum   'Ba1 Zr2 Fe1'
_cell_volume   110.11
_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  0.44  0.11  1.0
  Zr  Zr1  1  0.0  0.21  0.96  1.0
  Zr  Zr2  1  0.0  0.67  0.27  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

Ba Zr Zr Fe