data_CrCu2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.57
_cell_length_b   8.57
_cell_length_c   8.57
_cell_angle_alpha   17.3
_cell_angle_beta   17.3
_cell_angle_gamma   17.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCu2Si
_chemical_formula_sum   'Cr1 Cu2 Si1'
_cell_volume   48.56
_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
  Cr  Cr0  1  0.0  0.0  0.66  1.0
  Cu  Cu1  1  0.0  0.0  0.38  1.0
  Cu  Cu2  1  0.0  0.0  0.94  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_CrCu2Si
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.46
_cell_length_b   2.58
_cell_length_c   8.57
_cell_angle_alpha   90.0
_cell_angle_beta   100.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrCu2Si
_chemical_formula_sum   'Cr2 Cu4 Si2'
_cell_volume   97.13
_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
  Cr  Cr0  2  -0.0  0.0  0.34  1.0
  Cu  Cu1  2  -0.0  0.0  0.62  1.0
  Cu  Cu2  2  -0.0  0.0  0.06  1.0
  Si  Si3  2  0.0  0.0  0.0  1.0

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