data_AlCrMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   138.48
_cell_angle_beta   138.48
_cell_angle_gamma   60.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCrMo2
_chemical_formula_sum   'Al1 Cr1 Mo2'
_cell_volume   58.14
_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  0.81  0.0  0.21  1.0
  Mo  Mo2  1  0.0  0.0  0.42  1.0
  Mo  Mo3  1  0.0  0.81  0.21  1.0

data_AlCrMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   3.62
_cell_length_c   5.11
_cell_angle_alpha   110.76
_cell_angle_beta   110.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCrMo2
_chemical_formula_sum   'Al1 Cr1 Mo2'
_cell_volume   58.14
_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  0.21  0.4  0.4  1.0
  Mo  Mo2  1  0.4  0.21  0.4  1.0
  Mo  Mo3  1  0.42  0.42  0.42  1.0

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