data_CuSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19
_cell_length_b   7.19
_cell_length_c   4.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   159.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSi2
_chemical_formula_sum   'Cu2 Si4'
_cell_volume   82.63
_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
  Cu  Cu0  1  0.26  0.92  0.47  1.0
  Cu  Cu1  1  0.26  0.08  0.16  1.0
  Si  Si2  1  0.26  0.11  0.47  1.0
  Si  Si3  1  0.26  0.73  0.47  1.0
  Si  Si4  1  0.26  0.27  0.16  1.0
  Si  Si5  1  0.26  0.89  0.16  1.0

data_CuSi2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.53
_cell_length_b   4.62
_cell_length_c   7.19
_cell_angle_alpha   90.0
_cell_angle_beta   100.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CuSi2
_chemical_formula_sum   'Cu2 Si4'
_cell_volume   82.63
_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
  Cu  Cu0  2  0.08  0.66  0.58  1.0
  Si  Si1  2  0.11  0.34  0.61  1.0
  Si  Si2  2  0.27  0.66  0.77  1.0

Cu Cu Si Si Si Si
Cu Cu Si Si Si Si 0 2 o + o 0 5 o o o 0 3 o o o 1 4 o o o 1 2 o o o 1 5 o - o 