data_SnTe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19
_cell_length_b   7.19
_cell_length_c   7.19
_cell_angle_alpha   36.18
_cell_angle_beta   36.18
_cell_angle_gamma   36.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnTe2As
_chemical_formula_sum   'Sn1 Te2 As1'
_cell_volume   116.13
_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
  Sn  Sn1  1  0.0  0.0  0.07  1.0
  Te  Te2  1  0.0  0.0  1.0  1.0
  Te  Te3  1  0.0  0.0  0.15  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_SnTe2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.74
_cell_length_b   4.47
_cell_length_c   7.19
_cell_angle_alpha   90.0
_cell_angle_beta   111.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SnTe2As
_chemical_formula_sum   'Sn2 Te4 As2'
_cell_volume   232.27
_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
  Sn  Sn0  2  0.0  0.0  0.93  1.0
  Te  Te1  2  0.0  0.0  0.0  1.0
  Te  Te2  2  0.0  0.0  0.85  1.0
  As  As3  2  0.0  0.0  0.0  1.0

Sn Te Te As 0 3 o o o 0 1 o o - 0 2 o o o 1 3 o o + 