data_BaGe2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   122.5
_cell_angle_beta   122.5
_cell_angle_gamma   85.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGe2Mo
_chemical_formula_sum   'Ba1 Ge2 Mo1'
_cell_volume   90.88
_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  0.0  0.75  1.0
  Ge  Ge1  1  0.0  0.46  0.88  1.0
  Ge  Ge2  1  0.46  0.0  0.88  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

data_BaGe2Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.96
_cell_length_b   6.96
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   132.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaGe2Mo
_chemical_formula_sum   'Ba2 Ge4 Mo2'
_cell_volume   181.76
_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
  Ba  Ba0  2  0.0  0.0  0.75  1.0
  Ge  Ge1  4  0.27  0.27  0.41  1.0
  Mo  Mo2  2  0.0  0.0  0.0  1.0

Ba Ge Ge Mo
Ba Ge Ge Mo 0 3 o o + 0 1 o o o 0 2 o o o 1 3 o + + 2 3 + o + 