data_LaGaSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49
_cell_length_b   3.49
_cell_length_c   6.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaGaSi2
_chemical_formula_sum   'La1 Ga1 Si2'
_cell_volume   80.42
_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
  La  La1  1  0.75  0.75  0.01  1.0
  Ga  Ga0  1  0.0  0.0  0.91  1.0
  Si  Si2  1  0.0  0.0  0.45  1.0
  Si  Si3  1  0.75  0.75  0.53  1.0

data_LaGaSi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   6.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaGaSi2
_chemical_formula_sum   'La2 Ga2 Si4'
_cell_volume   160.84
_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
  La  La0  2  0.25  0.5  0.01  1.0
  Ga  Ga1  2  0.0  0.0  0.91  1.0
  Si  Si2  2  0.0  0.0  0.45  1.0
  Si  Si3  2  0.25  0.5  0.53  1.0

La Ga Si Si
La Ga Si Si 0 1 + + - 2 3 - - o 