data_Ni2HgTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   6.13
_cell_angle_alpha   100.93
_cell_angle_beta   100.93
_cell_angle_gamma   46.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2HgTe
_chemical_formula_sum   'Ni2 Hg1 Te1'
_cell_volume   78.85
_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
  Ni  Ni1  1  0.03  0.0  0.42  1.0
  Ni  Ni2  1  0.56  0.0  0.28  1.0
  Hg  Hg0  1  0.98  0.0  0.98  1.0
  Te  Te3  1  0.25  0.0  0.32  1.0

data_Ni2HgTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   4.25
_cell_length_c   6.13
_cell_angle_alpha   100.93
_cell_angle_beta   90.0
_cell_angle_gamma   113.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2HgTe
_chemical_formula_sum   'Ni2 Hg1 Te1'
_cell_volume   78.85
_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
  Ni  Ni0  1  0.0  0.44  0.72  1.0
  Ni  Ni1  1  0.0  0.97  0.58  1.0
  Hg  Hg2  1  0.0  0.02  0.02  1.0
  Te  Te3  1  0.0  0.75  0.68  1.0

Ni Ni Hg Te