data_SiTe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98
_cell_length_b   4.05
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiTe2As
_chemical_formula_sum   'Si1 Te2 As1'
_cell_volume   103.69
_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  Si1  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.99  0.0  0.22  1.0
  Te  Te3  1  0.99  0.02  0.0  1.0
  As  As0  1  0.0  0.02  0.22  1.0

data_SiTe2As
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.05
_cell_length_b   3.98
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   SiTe2As
_chemical_formula_sum   'Si1 Te2 As1'
_cell_volume   103.69
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  Si0  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.0  0.0  0.22  1.0
  Te  Te2  1  0.02  0.0  -0.0  1.0
  As  As3  1  0.02  0.0  0.22  1.0

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