data_BaGaSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.24
_cell_length_b   9.24
_cell_length_c   9.24
_cell_angle_alpha   21.78
_cell_angle_beta   21.78
_cell_angle_gamma   21.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGaSi2
_chemical_formula_sum   'Ba1 Ga1 Si2'
_cell_volume   95.1
_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
  Ba  Ba0  1  0.0  0.0  0.52  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.0  0.0  0.28  1.0
  Si  Si3  1  0.0  0.0  0.76  1.0

data_BaGaSi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.04
_cell_length_b   3.49
_cell_length_c   9.24
_cell_angle_alpha   90.0
_cell_angle_beta   102.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaGaSi2
_chemical_formula_sum   'Ba2 Ga2 Si4'
_cell_volume   190.2
_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
  Ba  Ba0  2  0.0  0.0  0.48  1.0
  Ga  Ga1  2  0.0  0.0  0.0  1.0
  Si  Si2  2  0.0  0.0  0.72  1.0
  Si  Si3  2  0.0  0.0  0.24  1.0

Ba Ga Si Si
Ba Ga Si Si 0 2 o o o 0 3 o o o 1 3 o o - 1 2 o o o 