data_Cu4Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36
_cell_length_b   6.36
_cell_length_c   6.36
_cell_angle_alpha   149.1
_cell_angle_beta   149.1
_cell_angle_gamma   44.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu4Mo
_chemical_formula_sum   'Cu4 Mo1'
_cell_volume   67.69
_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
  Cu  Cu0  1  0.69  0.0  0.95  1.0
  Cu  Cu1  1  0.0  0.0  0.71  1.0
  Cu  Cu2  1  0.0  0.0  0.08  1.0
  Cu  Cu3  1  0.0  0.69  0.95  1.0
  Mo  Mo4  1  0.0  0.0  0.0  1.0

data_Cu4Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   6.36
_cell_angle_alpha   90.0
_cell_angle_beta   112.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cu4Mo
_chemical_formula_sum   'Cu8 Mo2'
_cell_volume   135.38
_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
  Cu  Cu0  4  0.35  0.35  0.75  1.0
  Cu  Cu1  2  0.0  0.0  0.29  1.0
  Cu  Cu2  2  0.0  0.0  0.92  1.0
  Mo  Mo3  2  0.0  0.0  0.0  1.0

Cu Cu Cu Cu Mo
Cu Cu Cu Cu Mo 0 3 + - o 0 2 + o + 1 4 o o + 2 4 o o o 2 3 o - - 