data_LaBeBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   6.26
_cell_angle_alpha   146.3
_cell_angle_beta   146.3
_cell_angle_gamma   48.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBeBi
_chemical_formula_sum   'La1 Be1 Bi1'
_cell_volume   75.01
_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  La2  1  0.0  0.0  0.95  1.0
  Be  Be0  1  0.0  0.0  0.25  1.0
  Bi  Bi1  1  0.0  0.0  0.21  1.0

data_LaBeBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   114.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaBeBi
_chemical_formula_sum   'La2 Be2 Bi2'
_cell_volume   150.03
_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
  La  La0  2  0.45  0.5  0.95  1.0
  Be  Be1  2  0.25  0.0  0.25  1.0
  Bi  Bi2  2  0.21  0.0  0.21  1.0

La Be Bi
La Be Bi 0 2 o o + 0 1 o o + 1 2 o o o 