data_NiHgAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   6.24
_cell_angle_alpha   112.91
_cell_angle_beta   112.91
_cell_angle_gamma   29.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiHgAs2
_chemical_formula_sum   'Ni1 Hg1 As2'
_cell_volume   86.78
_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  Ni3  1  0.5  0.0  0.79  1.0
  Hg  Hg2  1  0.43  0.0  0.0  1.0
  As  As0  1  0.61  0.0  0.5  1.0
  As  As1  1  0.84  0.0  0.99  1.0

data_NiHgAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   5.52
_cell_length_c   6.24
_cell_angle_alpha   112.91
_cell_angle_beta   90.0
_cell_angle_gamma   104.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiHgAs2
_chemical_formula_sum   'Ni1 Hg1 As2'
_cell_volume   86.78
_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  0.5  0.21  1.0
  Hg  Hg1  1  0.0  0.57  1.0  1.0
  As  As2  1  0.0  0.16  0.01  1.0
  As  As3  1  0.0  0.39  0.5  1.0

Ni Hg As As