data_HgTe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.51
_cell_length_b   7.51
_cell_length_c   7.51
_cell_angle_alpha   149.79
_cell_angle_beta   147.84
_cell_angle_gamma   44.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgTe2As
_chemical_formula_sum   'Hg1 Te2 As1'
_cell_volume   113.17
_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  0.0  0.08  0.83  1.0
  Te  Te2  1  0.0  0.0  0.5  1.0
  Te  Te3  1  0.96  0.0  0.25  1.0
  As  As0  1  0.0  0.0  0.32  1.0

data_HgTe2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   4.16
_cell_length_c   7.51
_cell_angle_alpha   106.08
_cell_angle_beta   105.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgTe2As
_chemical_formula_sum   'Hg1 Te2 As1'
_cell_volume   113.17
_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  0.92  0.75  0.75  1.0
  Te  Te1  1  0.0  0.25  0.29  1.0
  Te  Te2  1  0.0  0.5  0.5  1.0
  As  As3  1  0.0  0.32  0.32  1.0

Hg Te Te As