data_Hg2TeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   6.29
_cell_angle_alpha   145.5
_cell_angle_beta   119.48
_cell_angle_gamma   71.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2TeAs
_chemical_formula_sum   'Hg2 Te1 As1'
_cell_volume   120.8
_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  0.17  0.94  1.0
  Hg  Hg2  1  0.0  0.0  0.57  1.0
  Te  Te3  1  0.0  0.17  0.43  1.0
  As  As0  1  0.0  0.0  0.37  1.0

data_Hg2TeAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   6.29
_cell_length_c   6.29
_cell_angle_alpha   60.52
_cell_angle_beta   72.75
_cell_angle_gamma   72.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2TeAs
_chemical_formula_sum   'Hg2 Te1 As1'
_cell_volume   120.8
_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  0.57  0.0  0.43  1.0
  Hg  Hg1  1  0.94  0.0  0.23  1.0
  Te  Te2  1  0.43  -0.0  0.74  1.0
  As  As3  1  0.37  -0.0  0.63  1.0

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