data_BaZnFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38
_cell_length_b   6.38
_cell_length_c   6.38
_cell_angle_alpha   37.67
_cell_angle_beta   37.67
_cell_angle_gamma   37.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZnFe2
_chemical_formula_sum   'Ba1 Zn1 Fe2'
_cell_volume   86.83
_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  0.57  1.0
  Zn  Zn3  1  0.0  0.0  0.87  1.0
  Fe  Fe1  1  0.0  0.0  0.19  1.0
  Fe  Fe2  1  0.0  0.0  0.07  1.0

data_BaZnFe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.13
_cell_length_b   4.12
_cell_length_c   6.38
_cell_angle_alpha   90.0
_cell_angle_beta   111.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaZnFe2
_chemical_formula_sum   'Ba2 Zn2 Fe4'
_cell_volume   173.67
_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  0.43  1.0
  Zn  Zn1  2  0.0  0.0  0.13  1.0
  Fe  Fe2  2  0.0  0.0  0.81  1.0
  Fe  Fe3  2  0.0  0.0  0.93  1.0

Ba Zn Fe Fe
Ba Zn Fe Fe 0 1 o o o 1 3 o o + 2 3 o o o 