data_TeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76
_cell_length_b   3.76
_cell_length_c   31.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeO3
_chemical_formula_sum   'Te1 O3'
_cell_volume   388.36
_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  0.33  0.67  0.09  1.0
  O  O1  1  0.33  0.67  0.15  1.0
  O  O2  1  0.33  0.67  0.04  1.0
  O  O3  1  0.0  0.0  0.09  1.0

Te O O O 0 3 o + o 0 3 o o o 0 3 + + o 0 2 o o o 0 1 o o o 
data_TeO3
_symmetry_space_group_name_H-M   P-6m2
_cell_length_a   3.76
_cell_length_b   3.76
_cell_length_c   31.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   187
_chemical_formula_structural   TeO3
_chemical_formula_sum   'Te1 O3'
_cell_volume   388.36
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x+y, -x, -z'
  3  '-y, x-y, z'
  4  'x, y, -z'
  5  '-x+y, -x, z'
  6  '-y, x-y, -z'
  7  '-y, -x, -z'
  8  'x, x-y, z'
  9  '-x+y, y, -z'
  10  '-y, -x, z'
  11  'x, x-y, -z'
  12  '-x+y, 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  0.33  0.67  0.0  1.0
  O  O1  2  0.33  0.67  0.06  1.0
  O  O2  1  0.0  0.0  0.0  1.0
