data_LaBe2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04
_cell_length_b   4.04
_cell_length_c   5.17
_cell_angle_alpha   105.31
_cell_angle_beta   105.31
_cell_angle_gamma   51.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBe2Fe
_chemical_formula_sum   'La1 Be2 Fe1'
_cell_volume   62.74
_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
  La  La3  1  0.89  0.0  0.47  1.0
  Be  Be0  1  0.74  0.0  0.59  1.0
  Be  Be1  1  0.03  0.0  0.35  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0

data_LaBe2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   4.04
_cell_length_c   5.17
_cell_angle_alpha   105.31
_cell_angle_beta   90.0
_cell_angle_gamma   115.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBe2Fe
_chemical_formula_sum   'La1 Be2 Fe1'
_cell_volume   62.74
_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
  La  La0  1  0.0  0.11  0.53  1.0
  Be  Be1  1  0.0  0.26  0.41  1.0
  Be  Be2  1  0.0  0.97  0.65  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

La Be Be Fe
La Be Be Fe 0 1 o o o 0 2 + o o 1 3 + o + 2 3 o o o 