data_MnMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   4.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnMo3
_chemical_formula_sum   'Mn2 Mo6'
_cell_volume   119.09
_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  0.71  0.57  0.5  1.0
  Mn  Mn1  1  0.0  0.13  0.17  1.0
  Mo  Mo2  1  0.0  0.59  0.5  1.0
  Mo  Mo3  1  0.71  0.11  0.17  1.0
  Mo  Mo4  1  0.34  0.91  0.5  1.0
  Mo  Mo5  1  0.38  0.8  0.17  1.0
  Mo  Mo6  1  0.66  0.91  0.5  1.0
  Mo  Mo7  1  0.05  0.8  0.17  1.0

data_MnMo3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.67
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MnMo3
_chemical_formula_sum   'Mn2 Mo6'
_cell_volume   119.09
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
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  2  0.17  0.36  0.22  1.0
  Mo  Mo1  2  0.17  0.31  0.56  1.0
  Mo  Mo2  2  0.17  0.64  0.24  1.0
  Mo  Mo3  2  0.17  0.98  0.56  1.0

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