data_Ba2NiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.54
_cell_length_b   9.54
_cell_length_c   9.54
_cell_angle_alpha   23.53
_cell_angle_beta   23.53
_cell_angle_gamma   23.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NiMo
_chemical_formula_sum   'Ba2 Ni1 Mo1'
_cell_volume   121.61
_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  0.62  1.0
  Ba  Ba1  1  0.0  0.0  0.2  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.0  0.0  0.91  1.0

data_Ba2NiMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.74
_cell_length_b   3.89
_cell_length_c   9.54
_cell_angle_alpha   90.0
_cell_angle_beta   103.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2NiMo
_chemical_formula_sum   'Ba4 Ni2 Mo2'
_cell_volume   243.23
_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  0.38  1.0
  Ba  Ba1  2  0.0  0.0  0.8  1.0
  Ni  Ni2  2  0.0  0.0  0.0  1.0
  Mo  Mo3  2  0.0  0.0  0.09  1.0

Ba Ba Ni Mo
Ba Ba Ni Mo 0 3 o o o 1 2 o o o 2 3 o o - 