data_BaNiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   144.74
_cell_angle_beta   131.7
_cell_angle_gamma   61.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNiMo
_chemical_formula_sum   'Ba1 Ni1 Mo1'
_cell_volume   69.03
_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  0.0  1.0
  Ni  Ni2  1  0.0  0.0  0.13  1.0
  Mo  Mo1  1  0.0  0.0  0.25  1.0

data_BaNiMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   4.46
_cell_length_c   5.45
_cell_angle_alpha   114.15
_cell_angle_beta   107.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNiMo
_chemical_formula_sum   'Ba1 Ni1 Mo1'
_cell_volume   69.03
_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  0.0  1.0
  Ni  Ni1  1  0.0  0.13  0.13  1.0
  Mo  Mo2  1  0.0  0.25  0.25  1.0

Ba Ni Mo