data_CrSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   6.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrSi2
_chemical_formula_sum   'Cr3 Si6'
_cell_volume   106.85
_cell_formula_units_Z   3
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  0.9  0.91  0.24  1.0
  Cr  Cr1  1  0.1  0.91  0.12  1.0
  Cr  Cr2  1  0.2  0.0  0.0  1.0
  Si  Si3  1  0.1  0.18  0.24  1.0
  Si  Si4  1  0.9  0.18  0.12  1.0
  Si  Si5  1  0.0  0.27  0.0  1.0
  Si  Si6  1  0.1  0.63  0.24  1.0
  Si  Si7  1  0.31  0.63  0.12  1.0
  Si  Si8  1  0.2  0.55  0.0  1.0

data_CrSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   6.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrSi2
_chemical_formula_sum   'Cr3 Si6'
_cell_volume   106.85
_cell_formula_units_Z   3
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  0.1  0.91  0.12  1.0
  Cr  Cr1  1  0.2  0.0  -0.0  1.0
  Cr  Cr2  1  0.9  0.91  0.24  1.0
  Si  Si3  1  -0.0  0.27  0.0  1.0
  Si  Si4  1  0.1  0.63  0.24  1.0
  Si  Si5  1  0.1  0.18  0.24  1.0
  Si  Si6  1  0.2  0.55  -0.0  1.0
  Si  Si7  1  0.31  0.63  0.12  1.0
  Si  Si8  1  0.9  0.18  0.12  1.0

Cr Cr Cr Si Si Si Si Si Si
Cr Cr Cr Si Si Si Si Si Si 0 1 + o o 0 3 + + o 1 2 o + o 1 6 o o o 3 4 - o o 4 5 + o o 6 7 o o o 7 8 o o o 