data_CrMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   8.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrMo2
_chemical_formula_sum   'Cr4 Mo8'
_cell_volume   195.23
_cell_formula_units_Z   4
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  0.01  0.52  1.0
  Cr  Cr1  1  0.0  0.01  0.63  1.0
  Cr  Cr2  1  0.61  0.5  0.67  1.0
  Cr  Cr3  1  0.61  0.5  0.78  1.0
  Mo  Mo4  1  0.0  0.0  0.0  1.0
  Mo  Mo5  1  0.0  0.0  0.15  1.0
  Mo  Mo6  1  0.0  0.54  0.23  1.0
  Mo  Mo7  1  0.73  0.74  0.23  1.0
  Mo  Mo8  1  0.34  0.77  0.08  1.0
  Mo  Mo9  1  0.27  0.74  0.23  1.0
  Mo  Mo10  1  0.87  0.77  0.08  1.0
  Mo  Mo11  1  0.61  0.97  0.08  1.0

data_CrMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   8.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrMo2
_chemical_formula_sum   'Cr4 Mo8'
_cell_volume   195.23
_cell_formula_units_Z   4
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  0.01  0.52  1.0
  Cr  Cr1  1  0.0  0.01  0.63  1.0
  Cr  Cr2  1  0.61  0.5  0.67  1.0
  Cr  Cr3  1  0.61  0.5  0.78  1.0
  Mo  Mo4  1  0.0  0.0  0.0  1.0
  Mo  Mo5  1  0.0  0.0  0.15  1.0
  Mo  Mo6  1  0.0  0.54  0.23  1.0
  Mo  Mo7  1  0.27  0.74  0.23  1.0
  Mo  Mo8  1  0.34  0.77  0.08  1.0
  Mo  Mo9  1  0.61  0.97  0.08  1.0
  Mo  Mo10  1  0.73  0.74  0.23  1.0
  Mo  Mo11  1  0.87  0.77  0.08  1.0

Cr Cr Cr Cr Mo Mo Mo Mo Mo Mo Mo Mo
Cr Cr Cr Cr Mo Mo Mo Mo Mo Mo Mo Mo 0 1 o o o 2 3 o o o 4 10 - - o 4 5 o o o 5 10 - - o 5 7 - - o 6 9 o o o 7 10 o o o 8 9 o o o 8 11 o o o 