data_BaBe2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   3.73
_cell_length_c   6.21
_cell_angle_alpha   90.0
_cell_angle_beta   103.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBe2Fe
_chemical_formula_sum   'Ba1 Be2 Fe1'
_cell_volume   71.0
_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  0.83  0.0  0.01  1.0
  Be  Be1  1  0.36  0.87  0.3  1.0
  Be  Be2  1  0.3  0.87  0.72  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

data_BaBe2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   3.73
_cell_length_c   6.21
_cell_angle_alpha   90.0
_cell_angle_beta   103.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBe2Fe
_chemical_formula_sum   'Ba1 Be2 Fe1'
_cell_volume   71.0
_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  0.83  0.0  0.01  1.0
  Be  Be1  1  0.3  0.87  0.72  1.0
  Be  Be2  1  0.36  0.87  0.3  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

Ba Be Be Fe