data_Y2GaSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2GaSi
_chemical_formula_sum   'Y2 Ga1 Si1'
_cell_volume   107.79
_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
  Y  Y2  1  0.08  0.08  0.55  1.0
  Y  Y3  1  0.0  0.0  0.23  1.0
  Ga  Ga0  1  0.08  0.08  0.35  1.0
  Si  Si1  1  0.0  0.0  0.42  1.0

data_Y2GaSi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y2GaSi
_chemical_formula_sum   'Y4 Ga2 Si2'
_cell_volume   215.58
_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
  Y  Y0  2  0.0  0.0  0.23  1.0
  Y  Y1  2  0.08  0.0  0.55  1.0
  Ga  Ga2  2  0.08  0.0  0.35  1.0
  Si  Si3  2  0.0  0.0  0.42  1.0

Y Y Ga Si
Y Y Ga Si 0 3 o o o 1 2 o o o 2 3 o o o 