data_CaHg2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   5.65
_cell_angle_alpha   136.01
_cell_angle_beta   129.16
_cell_angle_gamma   69.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHg2Au
_chemical_formula_sum   'Ca1 Hg2 Au1'
_cell_volume   95.35
_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  Ca1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.12  0.0  0.46  1.0
  Hg  Hg3  1  0.0  0.43  0.18  1.0
  Au  Au0  1  0.0  0.0  0.64  1.0

data_CaHg2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.23
_cell_length_b   4.85
_cell_length_c   5.65
_cell_angle_alpha   115.42
_cell_angle_beta   111.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHg2Au
_chemical_formula_sum   'Ca1 Hg2 Au1'
_cell_volume   95.35
_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  0.0  1.0
  Hg  Hg1  1  0.65  0.54  0.65  1.0
  Hg  Hg2  1  0.82  0.24  0.24  1.0
  Au  Au3  1  0.36  0.36  0.36  1.0

Ca Hg Hg Au
Ca Hg Hg Au 0 2 o o o 0 3 o o - 1 3 o o o 2 3 o o - 