data_Ca2ReHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   5.32
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ReHg
_chemical_formula_sum   'Ca2 Re1 Hg1'
_cell_volume   91.94
_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
  Ca  Ca0  1  0.0  0.66  0.37  1.0
  Ca  Ca1  1  0.0  0.0  0.98  1.0
  Re  Re3  1  0.5  0.0  0.17  1.0
  Hg  Hg2  1  0.5  0.66  0.1  1.0

data_Ca2ReHg
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.32
_cell_length_b   3.01
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ca2ReHg
_chemical_formula_sum   'Ca2 Re1 Hg1'
_cell_volume   91.94
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ca  Ca0  1  0.0  0.5  0.98  1.0
  Ca  Ca1  1  0.66  0.5  0.37  1.0
  Re  Re2  1  0.0  0.0  0.17  1.0
  Hg  Hg3  1  0.66  0.0  0.1  1.0

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