data_BaSi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   5.84
_cell_angle_alpha   96.92
_cell_angle_beta   96.92
_cell_angle_gamma   139.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSi4
_chemical_formula_sum   'Ba1 Si4'
_cell_volume   121.63
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.54  0.14  0.0  1.0
  Si  Si2  1  0.14  0.21  0.0  1.0
  Si  Si3  1  0.34  0.74  0.03  1.0
  Si  Si4  1  0.74  0.66  0.03  1.0

data_BaSi4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   5.84
_cell_length_c   5.84
_cell_angle_alpha   83.08
_cell_angle_beta   69.69
_cell_angle_gamma   69.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSi4
_chemical_formula_sum   'Ba1 Si4'
_cell_volume   121.63
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.14  0.0  0.4  1.0
  Si  Si2  1  0.21  0.0  0.93  1.0
  Si  Si3  1  0.64  0.03  0.07  1.0
  Si  Si4  1  0.71  0.03  0.6  1.0

Ba Si Si Si Si