data_Hg2TeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   7.32
_cell_angle_alpha   101.46
_cell_angle_beta   101.46
_cell_angle_gamma   49.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2TeAs
_chemical_formula_sum   'Hg2 Te1 As1'
_cell_volume   110.29
_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  0.13  0.0  0.1  1.0
  Hg  Hg2  1  0.72  0.0  0.48  1.0
  Te  Te3  1  0.89  0.0  0.47  1.0
  As  As0  1  0.14  0.0  0.68  1.0

data_Hg2TeAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   4.51
_cell_length_c   7.32
_cell_angle_alpha   101.46
_cell_angle_beta   90.0
_cell_angle_gamma   114.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2TeAs
_chemical_formula_sum   'Hg2 Te1 As1'
_cell_volume   110.29
_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  0.0  0.28  0.52  1.0
  Hg  Hg1  1  0.0  0.87  0.9  1.0
  Te  Te2  1  0.0  0.11  0.53  1.0
  As  As3  1  0.0  0.86  0.32  1.0

Hg Hg Te As