data_BiTe2AsS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.16
_cell_length_b   10.16
_cell_length_c   10.16
_cell_angle_alpha   23.47
_cell_angle_beta   23.47
_cell_angle_gamma   23.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiTe2AsS
_chemical_formula_sum   'Bi1 Te2 As1 S1'
_cell_volume   146.07
_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
  Bi  Bi1  1  0.0  0.0  0.5  1.0
  Te  Te3  1  0.0  0.0  0.27  1.0
  Te  Te4  1  0.0  0.0  0.6  1.0
  As  As0  1  0.0  0.0  0.03  1.0
  S  S2  1  0.0  0.0  0.48  1.0

data_BiTe2AsS
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.16
_cell_length_b   4.13
_cell_length_c   10.16
_cell_angle_alpha   90.0
_cell_angle_beta   103.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BiTe2AsS
_chemical_formula_sum   'Bi2 Te4 As2 S2'
_cell_volume   292.13
_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
  Bi  Bi0  2  0.0  0.0  0.5  1.0
  Te  Te1  2  0.0  0.0  0.4  1.0
  Te  Te2  2  0.0  0.0  0.73  1.0
  As  As3  2  0.0  0.0  0.97  1.0
  S  S4  2  0.0  0.0  0.52  1.0

Bi Te Te As S
Bi Te Te As S 0 4 o o o 0 1 o o o 0 2 o o o 1 3 o o o 1 4 o o o 