data_Ba2NbSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   6.08
_cell_angle_alpha   131.1
_cell_angle_beta   131.1
_cell_angle_gamma   71.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NbSi
_chemical_formula_sum   'Ba2 Nb1 Si1'
_cell_volume   124.73
_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  0.52  0.46  1.0
  Ba  Ba1  1  0.52  0.0  0.46  1.0
  Nb  Nb2  1  0.0  0.0  0.93  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_Ba2NbSi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.12
_cell_length_b   7.12
_cell_length_c   6.08
_cell_angle_alpha   90.0
_cell_angle_beta   125.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2NbSi
_chemical_formula_sum   'Ba4 Nb2 Si2'
_cell_volume   249.46
_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  4  0.24  0.24  0.95  1.0
  Nb  Nb1  2  0.0  0.0  0.93  1.0
  Si  Si2  2  0.0  0.0  0.0  1.0

Ba Ba Nb Si
Ba Ba Nb Si 0 3 o + + 0 3 o o o 0 2 o + o 0 2 o o - 1 3 o o o 1 3 + o + 1 2 o o - 1 2 + o o 2 3 o o + 