data_LaBeFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   137.67
_cell_angle_beta   118.5
_cell_angle_gamma   77.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBeFe2
_chemical_formula_sum   'La1 Be1 Fe2'
_cell_volume   65.62
_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  0.0  0.0  0.78  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.48  0.31  1.0
  Fe  Fe2  1  0.75  0.0  0.47  1.0

data_LaBeFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   61.5
_cell_angle_beta   68.83
_cell_angle_gamma   68.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBeFe2
_chemical_formula_sum   'La1 Be1 Fe2'
_cell_volume   65.62
_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  -0.0  0.78  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.0  0.25  0.47  1.0
  Fe  Fe3  1  0.48  0.0  0.83  1.0

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