data_CaCrHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   4.96
_cell_angle_alpha   108.65
_cell_angle_beta   108.65
_cell_angle_gamma   41.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCrHg2
_chemical_formula_sum   'Ca1 Cr1 Hg2'
_cell_volume   94.89
_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  0.3  0.0  0.43  1.0
  Cr  Cr1  1  0.27  0.0  0.87  1.0
  Hg  Hg2  1  1.0  0.0  0.19  1.0
  Hg  Hg3  1  0.38  0.0  0.49  1.0

data_CaCrHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   4.96
_cell_length_c   5.53
_cell_angle_alpha   108.65
_cell_angle_beta   110.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCrHg2
_chemical_formula_sum   'Ca1 Cr1 Hg2'
_cell_volume   94.89
_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  0.43  0.3  1.0
  Cr  Cr1  1  0.0  0.87  0.27  1.0
  Hg  Hg2  1  0.0  0.19  1.0  1.0
  Hg  Hg3  1  0.0  0.49  0.38  1.0

Ca Cr Hg Hg