data_MgHgTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   6.23
_cell_angle_alpha   144.95
_cell_angle_beta   128.48
_cell_angle_gamma   63.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgHgTe2
_chemical_formula_sum   'Mg1 Hg1 Te2'
_cell_volume   107.3
_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
  Mg  Mg1  1  0.0  0.0  0.01  1.0
  Hg  Hg0  1  0.0  0.71  0.19  1.0
  Te  Te2  1  0.0  0.71  0.13  1.0
  Te  Te3  1  0.0  0.0  0.53  1.0

data_MgHgTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   5.41
_cell_length_c   6.23
_cell_angle_alpha   115.76
_cell_angle_beta   107.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgHgTe2
_chemical_formula_sum   'Mg1 Hg1 Te2'
_cell_volume   107.3
_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
  Mg  Mg0  1  0.99  0.99  0.99  1.0
  Hg  Hg1  1  0.81  0.52  0.52  1.0
  Te  Te2  1  0.47  0.47  0.47  1.0
  Te  Te3  1  0.87  0.58  0.58  1.0

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