data_AlNiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.02
_cell_length_b   9.02
_cell_length_c   9.02
_cell_angle_alpha   17.52
_cell_angle_beta   17.52
_cell_angle_gamma   17.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlNiMo2
_chemical_formula_sum   'Al1 Ni1 Mo2'
_cell_volume   58.11
_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
  Ni  Ni3  1  0.0  0.0  0.33  1.0
  Mo  Mo1  1  0.0  0.0  0.58  1.0
  Mo  Mo2  1  0.0  0.0  0.07  1.0

data_AlNiMo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.76
_cell_length_b   2.75
_cell_length_c   9.02
_cell_angle_alpha   90.0
_cell_angle_beta   100.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlNiMo2
_chemical_formula_sum   'Al2 Ni2 Mo4'
_cell_volume   116.22
_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
  Ni  Ni1  2  0.0  0.0  0.67  1.0
  Mo  Mo2  2  0.0  0.0  0.42  1.0
  Mo  Mo3  2  0.0  0.0  0.93  1.0

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