data_NiHg2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   130.28
_cell_angle_beta   130.28
_cell_angle_gamma   72.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiHg2Br
_chemical_formula_sum   'Ni1 Hg2 Br1'
_cell_volume   86.94
_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  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.0  0.3  1.0
  Hg  Hg2  1  0.0  0.25  0.15  1.0
  Br  Br0  1  0.25  0.0  0.15  1.0

data_NiHg2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   5.35
_cell_angle_alpha   114.86
_cell_angle_beta   114.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiHg2Br
_chemical_formula_sum   'Ni1 Hg2 Br1'
_cell_volume   86.94
_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  0.1  0.25  0.1  1.0
  Hg  Hg2  1  0.7  0.0  0.7  1.0
  Br  Br3  1  0.85  0.0  0.1  1.0

Ni Hg Hg Br
Ni Hg Hg Br 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 