data_Ni13Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.78
_cell_length_b   7.78
_cell_length_c   7.78
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni13Mo
_chemical_formula_sum   'Ni26 Mo2'
_cell_volume   332.39
_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
  Ni  Ni2  1  0.18  0.48  0.5  1.0
  Ni  Ni3  1  0.82  0.48  0.5  1.0
  Ni  Ni4  1  0.18  0.52  0.5  1.0
  Ni  Ni5  1  0.82  0.52  0.5  1.0
  Ni  Ni6  1  0.5  0.82  0.52  1.0
  Ni  Ni7  1  0.5  0.18  0.52  1.0
  Ni  Ni8  1  0.5  0.82  0.48  1.0
  Ni  Ni9  1  0.5  0.18  0.48  1.0
  Ni  Ni10  1  0.52  0.5  0.18  1.0
  Ni  Ni11  1  0.52  0.5  0.82  1.0
  Ni  Ni12  1  0.48  0.5  0.18  1.0
  Ni  Ni13  1  0.48  0.5  0.82  1.0
  Ni  Ni14  1  0.5  0.01  0.18  1.0
  Ni  Ni15  1  0.5  0.01  0.82  1.0
  Ni  Ni16  1  0.5  0.98  0.18  1.0
  Ni  Ni17  1  0.5  0.98  0.82  1.0
  Ni  Ni18  1  0.01  0.18  0.5  1.0
  Ni  Ni19  1  0.01  0.82  0.5  1.0
  Ni  Ni20  1  0.98  0.18  0.5  1.0
  Ni  Ni21  1  0.98  0.82  0.5  1.0
  Ni  Ni22  1  0.18  0.5  0.01  1.0
  Ni  Ni23  1  0.82  0.5  0.01  1.0
  Ni  Ni24  1  0.18  0.5  0.98  1.0
  Ni  Ni25  1  0.82  0.5  0.98  1.0
  Ni  Ni26  1  0.5  0.5  0.5  1.0
  Ni  Ni27  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.25  0.25  0.25  1.0
  Mo  Mo1  1  0.75  0.75  0.75  1.0

data_Ni13Mo
_symmetry_space_group_name_H-M   R-3
_cell_length_a   7.78
_cell_length_b   7.78
_cell_length_c   19.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   148
_chemical_formula_structural   Ni13Mo
_chemical_formula_sum   'Ni78 Mo6'
_cell_volume   997.18
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x-y, z'
  4  'y, -x+y, -z'
  5  '-x+y, -x, z'
  6  'x-y, x, -z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-x+1/3, -y+2/3, -z+2/3'
  9  '-y+1/3, x-y+2/3, z+2/3'
  10  'y+1/3, -x+y+2/3, -z+2/3'
  11  '-x+y+1/3, -x+2/3, z+2/3'
  12  'x-y+1/3, x+2/3, -z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-x+2/3, -y+1/3, -z+1/3'
  15  '-y+2/3, x-y+1/3, z+1/3'
  16  'y+2/3, -x+y+1/3, -z+1/3'
  17  '-x+y+2/3, -x+1/3, z+1/3'
  18  'x-y+2/3, x+1/3, -z+1/3'
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
  Ni  Ni0  18  0.04  0.28  0.78  1.0
  Ni  Ni1  18  0.05  0.27  0.77  1.0
  Ni  Ni2  18  0.1  0.89  0.39  1.0
  Ni  Ni3  18  0.1  0.22  0.4  1.0
  Ni  Ni4  3  0.0  -0.0  0.5  1.0
  Ni  Ni5  3  0.0  0.0  0.0  1.0
  Mo  Mo6  6  0.0  0.0  0.25  1.0

Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Mo Mo