data_HgTeO3
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   4.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   HgTeO3
_chemical_formula_sum   'Hg1 Te1 O3'
_cell_volume   79.97
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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
  Hg  Hg0  1  0.5  0.5  0.56  1.0
  Te  Te1  1  0.0  0.0  0.18  1.0
  O  O2  2  0.0  0.5  0.37  1.0
  O  O3  1  0.5  0.5  0.04  1.0

Hg Te O O O
data_HgTeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   4.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgTeO3
_chemical_formula_sum   'Hg1 Te1 O3'
_cell_volume   79.97
_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
  Hg  Hg1  1  0.56  0.5  0.5  1.0
  Te  Te0  1  0.18  0.0  0.0  1.0
  O  O2  1  0.37  0.0  0.5  1.0
  O  O3  1  0.37  0.5  0.0  1.0
  O  O4  1  0.04  0.5  0.5  1.0
