data_AlCr2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.01
_cell_length_b   9.01
_cell_length_c   9.01
_cell_angle_alpha   17.09
_cell_angle_beta   17.09
_cell_angle_gamma   17.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCr2Mo
_chemical_formula_sum   'Al1 Cr2 Mo1'
_cell_volume   55.04
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.0  0.0  0.71  1.0
  Cr  Cr2  1  0.0  0.0  0.91  1.0
  Mo  Mo3  1  0.0  0.0  0.31  1.0

data_AlCr2Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.64
_cell_length_b   2.68
_cell_length_c   9.01
_cell_angle_alpha   90.0
_cell_angle_beta   99.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlCr2Mo
_chemical_formula_sum   'Al2 Cr4 Mo2'
_cell_volume   110.09
_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
  Al  Al0  2  0.0  0.0  0.0  1.0
  Cr  Cr1  2  0.0  0.0  0.09  1.0
  Cr  Cr2  2  0.0  0.0  0.29  1.0
  Mo  Mo3  2  0.0  0.0  0.69  1.0

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