data_CaReHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   4.56
_cell_length_c   6.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaReHg2
_chemical_formula_sum   'Ca1 Re1 Hg2'
_cell_volume   84.64
_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  0.0  0.58  1.0
  Re  Re3  1  0.51  0.28  0.94  1.0
  Hg  Hg1  1  0.51  0.28  0.01  1.0
  Hg  Hg2  1  0.0  0.0  0.7  1.0

data_CaReHg2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.56
_cell_length_b   3.02
_cell_length_c   6.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaReHg2
_chemical_formula_sum   'Ca1 Re1 Hg2'
_cell_volume   84.64
_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  0.0  0.58  1.0
  Re  Re1  1  0.28  0.5  0.94  1.0
  Hg  Hg2  1  0.0  0.0  0.7  1.0
  Hg  Hg3  1  0.28  0.5  0.01  1.0

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