data_BaGeMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   6.98
_cell_angle_alpha   99.69
_cell_angle_beta   99.69
_cell_angle_gamma   43.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGeMo2
_chemical_formula_sum   'Ba1 Ge1 Mo2'
_cell_volume   97.26
_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  0.47  0.0  0.38  1.0
  Ge  Ge1  1  0.99  0.0  0.03  1.0
  Mo  Mo2  1  0.11  0.0  0.83  1.0
  Mo  Mo3  1  0.21  0.0  0.93  1.0

data_BaGeMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   4.52
_cell_length_c   6.98
_cell_angle_alpha   99.69
_cell_angle_beta   90.0
_cell_angle_gamma   111.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGeMo2
_chemical_formula_sum   'Ba1 Ge1 Mo2'
_cell_volume   97.26
_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  0.53  0.62  1.0
  Ge  Ge1  1  0.0  0.01  0.97  1.0
  Mo  Mo2  1  0.0  0.79  0.07  1.0
  Mo  Mo3  1  0.0  0.89  0.17  1.0

Ba Ge Mo Mo