data_CrCuSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24
_cell_length_b   4.24
_cell_length_c   4.76
_cell_angle_alpha   101.14
_cell_angle_beta   101.14
_cell_angle_gamma   36.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCuSi2
_chemical_formula_sum   'Cr1 Cu1 Si2'
_cell_volume   49.44
_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  0.0  1.0
  Cu  Cu1  1  0.54  0.0  0.33  1.0
  Si  Si2  1  0.79  0.0  0.06  1.0
  Si  Si3  1  0.29  0.0  0.6  1.0

data_CrCuSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.64
_cell_length_b   4.24
_cell_length_c   4.76
_cell_angle_alpha   101.14
_cell_angle_beta   90.0
_cell_angle_gamma   108.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCuSi2
_chemical_formula_sum   'Cr1 Cu1 Si2'
_cell_volume   49.44
_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  0.0  1.0
  Si  Si1  1  0.0  0.21  0.94  1.0
  Cu  Cu2  1  0.0  0.46  0.67  1.0
  Si  Si3  1  0.0  0.71  0.4  1.0

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