data_CoHg2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88
_cell_length_b   3.53
_cell_length_c   8.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoHg2Br
_chemical_formula_sum   'Co1 Hg2 Br1'
_cell_volume   89.21
_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  Co1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.44  0.77  0.61  1.0
  Hg  Hg3  1  0.44  0.77  0.16  1.0
  Br  Br0  1  0.0  0.0  0.39  1.0

data_CoHg2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   3.53
_cell_length_c   8.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoHg2Br
_chemical_formula_sum   'Co1 Hg2 Br1'
_cell_volume   89.21
_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
  Hg  Hg1  1  0.44  0.77  0.16  1.0
  Hg  Hg2  1  0.44  0.77  0.61  1.0
  Br  Br3  1  0.0  0.0  0.39  1.0

Co Hg Hg Br
Co Hg Hg Br 0 2 - - o 0 2 o - o 1 3 o + o 1 3 + + o 1 1 + o o 2 3 o + o 2 3 + + o 3 3 + o o 