data_Mn3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   4.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Mo
_chemical_formula_sum   'Mn6 Mo2'
_cell_volume   100.07
_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
  Mn  Mn0  1  0.32  0.48  0.0  1.0
  Mn  Mn1  1  0.32  0.16  0.0  1.0
  Mn  Mn2  1  0.48  0.0  0.32  1.0
  Mn  Mn3  1  0.0  0.32  0.48  1.0
  Mn  Mn4  1  0.0  0.32  0.16  1.0
  Mn  Mn5  1  0.16  0.0  0.32  1.0
  Mo  Mo6  1  0.32  0.32  0.32  1.0
  Mo  Mo7  1  0.0  0.0  0.0  1.0

data_Mn3Mo
_symmetry_space_group_name_H-M   R3
_cell_length_a   6.57
_cell_length_b   6.57
_cell_length_c   8.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Mn3Mo
_chemical_formula_sum   'Mn18 Mo6'
_cell_volume   300.21
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-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
  Mn  Mn0  9  0.05  0.27  0.27  1.0
  Mn  Mn1  9  0.16  0.16  0.16  1.0
  Mo  Mo2  3  0.0  0.0  0.0  1.0
  Mo  Mo3  3  0.0  0.0  0.32  1.0

Mn Mn Mn Mn Mn Mn Mo Mo
Mn Mn Mn Mn Mn Mn Mo Mo 0 4 o o o 0 6 o o o 0 1 o o o 1 7 o o o 1 5 o o o 1 4 o o o 1 2 o o o 1 6 o o o 2 6 o o o 2 5 o o o 3 5 o o o 3 6 o o o 3 4 o o o 4 7 o o o 4 5 o o o 4 6 o o o 5 7 o o o 5 6 o o o 