data_LaBeMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   8.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBeMo2
_chemical_formula_sum   'La1 Be1 Mo2'
_cell_volume   69.05
_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  La1  1  0.0  0.0  0.39  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.96  0.0  0.22  1.0
  Mo  Mo3  1  0.96  0.0  0.56  1.0

data_LaBeMo2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   8.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LaBeMo2
_chemical_formula_sum   'La1 Be1 Mo2'
_cell_volume   69.07
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.39  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.96  0.0  0.22  1.0
  Mo  Mo3  1  0.96  0.0  0.56  1.0

La Be Mo Mo
La Be Mo Mo 0 2 - o o 0 3 - o o 1 2 - o o 