data_BaBeFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   144.42
_cell_angle_beta   118.23
_cell_angle_gamma   73.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBeFe2
_chemical_formula_sum   'Ba1 Be1 Fe2'
_cell_volume   66.76
_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  0.09  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.56  0.0  0.57  1.0
  Fe  Fe3  1  0.0  0.62  0.52  1.0

data_BaBeFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   61.77
_cell_angle_beta   72.21
_cell_angle_gamma   72.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBeFe2
_chemical_formula_sum   'Ba1 Be1 Fe2'
_cell_volume   66.76
_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  0.09  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.0  0.44  0.57  1.0
  Fe  Fe3  1  0.62  0.0  0.9  1.0

Ba Be Fe Fe