data_CoNi2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   4.61
_cell_angle_alpha   131.84
_cell_angle_beta   131.84
_cell_angle_gamma   70.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoNi2Hg
_chemical_formula_sum   'Co1 Ni2 Hg1'
_cell_volume   53.22
_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
  Co  Co0  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.0  0.0  0.76  1.0
  Ni  Ni3  1  0.0  0.88  0.88  1.0
  Hg  Hg1  1  0.88  0.0  0.88  1.0

data_CoNi2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   3.76
_cell_length_c   4.61
_cell_angle_alpha   114.08
_cell_angle_beta   114.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoNi2Hg
_chemical_formula_sum   'Co1 Ni2 Hg1'
_cell_volume   53.22
_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
  Co  Co0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.24  0.0  0.24  1.0
  Ni  Ni2  1  1.0  0.88  1.0  1.0
  Hg  Hg3  1  0.12  0.0  1.0  1.0

Co Ni Ni Hg
Co Ni Ni Hg 0 3 - o - 0 2 o - - 0 1 o o - 1 3 - o o 1 2 o - o 