data_Zn4Mo5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53
_cell_length_b   6.53
_cell_length_c   6.53
_cell_angle_alpha   93.93
_cell_angle_beta   93.93
_cell_angle_gamma   149.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn4Mo5
_chemical_formula_sum   'Zn4 Mo5'
_cell_volume   135.82
_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
  Zn  Zn5  1  0.99  0.0  0.0  1.0
  Zn  Zn6  1  0.93  0.0  0.0  1.0
  Zn  Zn7  1  0.0  0.99  0.0  1.0
  Zn  Zn8  1  0.0  0.93  0.0  1.0
  Mo  Mo0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.94  0.94  0.0  1.0
  Mo  Mo2  1  0.52  0.52  0.71  1.0
  Mo  Mo3  1  0.52  0.48  0.71  1.0
  Mo  Mo4  1  0.48  0.52  0.71  1.0

data_Zn4Mo5
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.42
_cell_length_b   12.61
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   105.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zn4Mo5
_chemical_formula_sum   'Zn8 Mo10'
_cell_volume   271.64
_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
  Zn  Zn0  4  0.01  0.01  -0.0  1.0
  Zn  Zn1  4  0.04  0.04  -0.0  1.0
  Mo  Mo2  4  0.21  0.02  0.71  1.0
  Mo  Mo3  2  0.0  0.0  0.0  1.0
  Mo  Mo4  2  0.06  0.0  0.0  1.0
  Mo  Mo5  2  0.19  0.0  0.71  1.0

Zn Zn Zn Zn Mo Mo Mo Mo Mo
Zn Zn Zn Zn Mo Mo Mo Mo Mo 0 4 + o o 0 1 o o o 0 5 o - o 1 5 o - o 1 4 + o o 2 4 o + o 2 3 o o o 2 5 - o o 3 4 o + o 3 5 - o o 4 5 - - o 6 8 o o o 6 7 o o o 