data_HgB2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   8.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   131.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgB2Te
_chemical_formula_sum   'Hg1 B2 Te1'
_cell_volume   91.71
_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  0.57  0.0  0.72  1.0
  B  B0  1  0.57  0.0  0.19  1.0
  B  B1  1  0.0  0.0  0.56  1.0
  Te  Te3  1  0.0  0.0  0.39  1.0

data_HgB2Te
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   3.84
_cell_length_c   8.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgB2Te
_chemical_formula_sum   'Hg1 B2 Te1'
_cell_volume   91.71
_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  0.57  0.72  1.0
  B  B1  1  0.0  0.0  0.56  1.0
  B  B2  1  0.0  0.57  0.19  1.0
  Te  Te3  1  0.0  0.0  0.39  1.0

Hg B B Te
Hg B B Te 0 2 o o o 0 2 + o o 1 3 o o o 1 3 + o o 2 3 o o o 