data_AlCrSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   4.63
_cell_angle_alpha   141.21
_cell_angle_beta   141.21
_cell_angle_gamma   56.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCrSi
_chemical_formula_sum   'Al1 Cr1 Si1'
_cell_volume   38.63
_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
  Al  Al0  1  0.0  0.0  0.16  1.0
  Cr  Cr1  1  0.0  0.0  0.64  1.0
  Si  Si2  1  0.0  0.0  0.55  1.0

data_AlCrSi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   4.63
_cell_angle_alpha   90.0
_cell_angle_beta   118.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlCrSi
_chemical_formula_sum   'Al2 Cr2 Si2'
_cell_volume   77.25
_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
  Al  Al0  2  0.16  0.0  0.16  1.0
  Cr  Cr1  2  0.14  0.5  0.64  1.0
  Si  Si2  2  0.05  0.5  0.55  1.0

Al Cr Si
Al Cr Si 0 2 o o o 1 2 o o o 