data_BaBeMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   6.73
_cell_angle_alpha   102.67
_cell_angle_beta   102.67
_cell_angle_gamma   54.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBeMo2
_chemical_formula_sum   'Ba1 Be1 Mo2'
_cell_volume   93.81
_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  0.9  0.0  0.26  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.75  0.0  0.93  1.0
  Mo  Mo3  1  0.06  0.0  0.59  1.0

data_BaBeMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   4.2
_cell_length_c   6.73
_cell_angle_alpha   102.67
_cell_angle_beta   90.0
_cell_angle_gamma   117.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBeMo2
_chemical_formula_sum   'Ba1 Be1 Mo2'
_cell_volume   93.81
_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  0.0  0.1  0.74  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.0  0.25  0.07  1.0
  Mo  Mo3  1  0.0  0.94  0.41  1.0

Ba Be Mo Mo
Ba Be Mo Mo 0 2 o o - 0 1 + o o 0 3 + o o 1 2 - o - 