data_Te3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69
_cell_length_b   6.69
_cell_length_c   6.69
_cell_angle_alpha   143.81
_cell_angle_beta   137.44
_cell_angle_gamma   57.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te3As
_chemical_formula_sum   'Te3 As1'
_cell_volume   118.47
_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
  Te  Te1  1  0.0  0.43  0.79  1.0
  Te  Te2  1  0.08  0.0  0.09  1.0
  Te  Te3  1  0.0  0.0  0.88  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Te3As
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   4.85
_cell_length_c   6.69
_cell_angle_alpha   111.28
_cell_angle_beta   108.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te3As
_chemical_formula_sum   'Te3 As1'
_cell_volume   118.47
_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
  Te  Te0  1  0.12  0.12  0.12  1.0
  Te  Te1  1  0.21  0.64  0.64  1.0
  Te  Te2  1  0.99  0.91  0.99  1.0
  As  As3  1  0.0  0.0  0.0  1.0

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