data_BaMnMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   2.95
_cell_angle_alpha   99.01
_cell_angle_beta   99.01
_cell_angle_gamma   121.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMnMo2
_chemical_formula_sum   'Ba1 Mn1 Mo2'
_cell_volume   74.24
_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  0.72  0.0  0.0  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.89  0.44  0.4  1.0
  Mo  Mo3  1  0.89  0.56  0.4  1.0

data_BaMnMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   5.29
_cell_length_c   5.59
_cell_angle_alpha   114.39
_cell_angle_beta   99.01
_cell_angle_gamma   103.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMnMo2
_chemical_formula_sum   'Ba1 Mn1 Mo2'
_cell_volume   74.24
_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  0.72  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.84  0.44  0.33  1.0
  Mo  Mo3  1  0.95  0.56  0.44  1.0

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