data_Cr2BMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.58
_cell_length_b   2.58
_cell_length_c   7.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2BMo
_chemical_formula_sum   'Cr2 B1 Mo1'
_cell_volume   45.54
_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
  Cr  Cr1  1  0.54  0.0  0.41  1.0
  Cr  Cr2  1  0.54  0.0  0.75  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.58  1.0

data_Cr2BMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.58
_cell_length_b   2.58
_cell_length_c   7.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2BMo
_chemical_formula_sum   'Cr2 B1 Mo1'
_cell_volume   45.54
_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
  Cr  Cr0  1  0.54  0.0  0.41  1.0
  Cr  Cr1  1  0.54  0.0  0.75  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.58  1.0

Cr Cr B Mo
Cr Cr B Mo 0 3 o o o 0 3 + o o 1 3 o o o 1 3 + o o 1 2 + o + 1 2 o o + 2 2 o + o 2 2 + o o 