data_Cr3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   4.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3Mo
_chemical_formula_sum   'Cr6 Mo2'
_cell_volume   104.39
_cell_formula_units_Z   2
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  0.0  0.45  0.43  1.0
  Cr  Cr1  1  0.57  1.0  0.14  1.0
  Cr  Cr2  1  0.31  0.72  0.43  1.0
  Cr  Cr3  1  0.26  0.72  0.14  1.0
  Cr  Cr4  1  0.69  0.72  0.43  1.0
  Cr  Cr5  1  0.88  0.72  0.14  1.0
  Mo  Mo6  1  0.57  0.48  0.43  1.0
  Mo  Mo7  1  0.0  0.96  0.14  1.0

data_Cr3Mo
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.57
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Cr3Mo
_chemical_formula_sum   'Cr6 Mo2'
_cell_volume   104.39
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.14  0.03  0.5  1.0
  Cr  Cr1  2  0.14  0.41  0.5  1.0
  Cr  Cr2  2  0.14  0.72  0.23  1.0
  Mo  Mo3  2  0.14  0.28  0.26  1.0

Cr Cr Cr Cr Cr Cr Mo Mo
Cr Cr Cr Cr Cr Cr Mo Mo 0 2 o o o 1 3 o o o 2 3 o o o 4 6 o o o 5 7 + o o 