data_HgTeAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   143.65
_cell_angle_beta   130.91
_cell_angle_gamma   62.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgTeAs2
_chemical_formula_sum   'Hg1 Te1 As2'
_cell_volume   94.93
_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  Hg2  1  0.0  0.0  0.11  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.49  0.83  1.0
  As  As1  1  0.87  0.0  0.28  1.0

data_HgTeAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   4.97
_cell_length_c   5.98
_cell_angle_alpha   114.55
_cell_angle_beta   108.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgTeAs2
_chemical_formula_sum   'Hg1 Te1 As2'
_cell_volume   94.93
_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  Hg0  1  0.89  0.89  0.89  1.0
  Te  Te1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.17  0.66  0.66  1.0
  As  As3  1  0.58  0.72  0.58  1.0

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