data_Sb2TeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   5.73
_cell_angle_alpha   131.76
_cell_angle_beta   131.76
_cell_angle_gamma   70.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb2TeAs
_chemical_formula_sum   'Sb2 Te1 As1'
_cell_volume   102.62
_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
  Sb  Sb1  1  0.34  0.0  0.34  1.0
  Sb  Sb2  1  0.0  0.34  0.34  1.0
  Te  Te3  1  0.0  0.0  0.68  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Sb2TeAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.62
_cell_length_b   6.62
_cell_length_c   5.73
_cell_angle_alpha   90.0
_cell_angle_beta   125.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sb2TeAs
_chemical_formula_sum   'Sb4 Te2 As2'
_cell_volume   205.23
_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
  Sb  Sb0  4  0.33  0.67  1.0  1.0
  Te  Te1  2  0.0  0.0  0.68  1.0
  As  As2  2  0.0  0.0  0.0  1.0

Sb Sb Te As
Sb Sb Te As 0 3 o o o 1 3 o o o 2 3 o o + 