data_NiHg2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   131.61
_cell_angle_beta   131.61
_cell_angle_gamma   70.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiHg2Te
_chemical_formula_sum   'Ni1 Hg2 Te1'
_cell_volume   85.74
_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  Ni2  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.0  0.39  1.0
  Hg  Hg1  1  0.0  0.21  0.2  1.0
  Te  Te3  1  0.21  0.0  0.2  1.0

data_NiHg2Te
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   5.39
_cell_angle_alpha   114.2
_cell_angle_beta   114.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiHg2Te
_chemical_formula_sum   'Ni1 Hg2 Te1'
_cell_volume   85.74
_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  0.0  0.0  1.0
  Hg  Hg1  1  0.01  0.21  0.01  1.0
  Hg  Hg2  1  0.61  0.0  0.61  1.0
  Te  Te3  1  0.8  0.0  0.01  1.0

Ni Hg Hg Te
Ni Hg Hg Te 0 2 o o o 0 3 o o o 0 1 o o o 1 2 o o o 1 3 o o o 