data_CuSi2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   140.23
_cell_angle_beta   133.6
_cell_angle_gamma   62.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSi2Mo
_chemical_formula_sum   'Cu1 Si2 Mo1'
_cell_volume   53.2
_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  0.0  0.0  0.08  1.0
  Si  Si2  1  0.0  0.0  0.01  1.0
  Si  Si3  1  0.66  0.0  0.14  1.0
  Mo  Mo1  1  0.0  0.92  0.11  1.0

data_CuSi2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   3.85
_cell_length_c   4.88
_cell_angle_alpha   113.2
_cell_angle_beta   109.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSi2Mo
_chemical_formula_sum   'Cu1 Si2 Mo1'
_cell_volume   53.2
_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
  Si  Si0  1  0.0  0.01  0.01  1.0
  Cu  Cu1  1  0.0  0.08  0.08  1.0
  Si  Si2  1  0.0  0.14  0.48  1.0
  Mo  Mo3  1  0.08  0.18  0.18  1.0

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