data_BaSi2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   144.63
_cell_angle_beta   116.63
_cell_angle_gamma   74.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSi2As
_chemical_formula_sum   'Ba1 Si2 As1'
_cell_volume   102.08
_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  Ba1  1  0.78  0.0  0.31  1.0
  Si  Si2  1  0.0  0.0  0.69  1.0
  Si  Si3  1  0.0  0.08  0.35  1.0
  As  As0  1  0.0  0.0  0.29  1.0

data_BaSi2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   63.37
_cell_angle_beta   72.31
_cell_angle_gamma   72.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSi2As
_chemical_formula_sum   'Ba1 Si2 As1'
_cell_volume   102.08
_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  0.22  0.31  1.0
  Si  Si1  1  0.0  -0.0  0.69  1.0
  Si  Si2  1  0.08  0.0  0.27  1.0
  As  As3  1  0.0  0.0  0.29  1.0

Ba Si Si As
Ba Si Si As 0 3 + o o 0 2 + o o 0 1 + o o 1 2 o o o 1 3 o o o 2 3 o o o 