data_Cr2ReHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   4.85
_cell_angle_alpha   102.58
_cell_angle_beta   102.58
_cell_angle_gamma   36.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2ReHg
_chemical_formula_sum   'Cr2 Re1 Hg1'
_cell_volume   61.5
_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
  Cr  Cr0  1  0.43  0.0  0.87  1.0
  Cr  Cr1  1  0.41  0.0  0.84  1.0
  Re  Re3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.92  0.0  0.36  1.0

data_Cr2ReHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.71
_cell_length_c   4.85
_cell_angle_alpha   102.58
_cell_angle_beta   90.0
_cell_angle_gamma   108.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2ReHg
_chemical_formula_sum   'Cr2 Re1 Hg1'
_cell_volume   61.5
_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
  Cr  Cr0  1  0.0  0.57  0.13  1.0
  Cr  Cr1  1  0.0  0.59  0.16  1.0
  Re  Re2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.08  0.64  1.0

Cr Cr Re Hg
Cr Cr Re Hg 0 1 o o o 0 2 o o + 1 2 o o + 2 3 - o o 