data_Si2BiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   131.73
_cell_angle_beta   131.73
_cell_angle_gamma   70.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2BiAs
_chemical_formula_sum   'Si2 Bi1 As1'
_cell_volume   84.55
_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
  Si  Si2  1  0.0  0.2  0.19  1.0
  Si  Si3  1  0.2  0.0  0.19  1.0
  Bi  Bi1  1  0.0  0.0  0.38  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Si2BiAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   125.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Si2BiAs
_chemical_formula_sum   'Si4 Bi2 As2'
_cell_volume   169.1
_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
  Si  Si0  4  0.41  0.4  0.0  1.0
  Bi  Bi1  2  0.12  0.5  0.62  1.0
  As  As2  2  0.0  0.0  0.0  1.0

Si Si Bi As
Si Si Bi As 0 3 o o o 0 2 o o o 1 3 o o o 1 2 o o o 2 3 o o o 