data_Ba2CrMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.13
_cell_length_b   11.13
_cell_length_c   11.13
_cell_angle_alpha   16.97
_cell_angle_beta   16.97
_cell_angle_gamma   16.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CrMo
_chemical_formula_sum   'Ba2 Cr1 Mo1'
_cell_volume   102.39
_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  0.59  1.0
  Ba  Ba1  1  0.0  0.0  0.3  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.45  1.0

data_Ba2CrMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.69
_cell_length_b   3.28
_cell_length_c   11.13
_cell_angle_alpha   90.0
_cell_angle_beta   99.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2CrMo
_chemical_formula_sum   'Ba4 Cr2 Mo2'
_cell_volume   204.78
_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  0.41  1.0
  Ba  Ba1  2  0.0  0.0  0.7  1.0
  Cr  Cr2  2  0.0  0.0  0.0  1.0
  Mo  Mo3  2  0.0  0.0  0.55  1.0

Ba Ba Cr Mo