data_Ba2GaMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   8.97
_cell_angle_alpha   102.49
_cell_angle_beta   102.49
_cell_angle_gamma   59.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2GaMo
_chemical_formula_sum   'Ba2 Ga1 Mo1'
_cell_volume   154.79
_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  0.15  0.0  0.99  1.0
  Ba  Ba1  1  0.15  0.0  0.53  1.0
  Ga  Ga2  1  0.77  0.0  0.25  1.0
  Mo  Mo3  1  0.39  0.0  0.26  1.0

data_Ba2GaMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.52
_cell_length_b   4.54
_cell_length_c   8.97
_cell_angle_alpha   102.49
_cell_angle_beta   90.0
_cell_angle_gamma   119.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2GaMo
_chemical_formula_sum   'Ba2 Ga1 Mo1'
_cell_volume   154.79
_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  0.85  0.01  1.0
  Ba  Ba1  1  0.0  0.85  0.47  1.0
  Ga  Ga2  1  0.0  0.23  0.75  1.0
  Mo  Mo3  1  0.0  0.61  0.74  1.0

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