data_Ba2CrMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71
_cell_length_b   6.71
_cell_length_c   6.71
_cell_angle_alpha   149.12
_cell_angle_beta   128.66
_cell_angle_gamma   61.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CrMo
_chemical_formula_sum   'Ba2 Cr1 Mo1'
_cell_volume   120.15
_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  0.54  1.0
  Ba  Ba1  1  0.0  0.91  0.18  1.0
  Cr  Cr2  1  0.0  0.0  0.72  1.0
  Mo  Mo3  1  0.79  0.0  0.12  1.0

data_Ba2CrMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   5.82
_cell_length_c   6.71
_cell_angle_alpha   115.67
_cell_angle_beta   105.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CrMo
_chemical_formula_sum   'Ba2 Cr1 Mo1'
_cell_volume   120.15
_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  0.46  0.46  0.46  1.0
  Ba  Ba1  1  0.82  0.73  0.73  1.0
  Cr  Cr2  1  0.28  0.28  0.28  1.0
  Mo  Mo3  1  0.67  0.88  0.67  1.0

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