data_CaGaHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   132.32
_cell_angle_beta   132.32
_cell_angle_gamma   69.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGaHg2
_chemical_formula_sum   'Ca1 Ga1 Hg2'
_cell_volume   99.12
_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
  Ga  Ga1  1  0.3  0.0  0.34  1.0
  Hg  Hg2  1  0.0  0.0  0.67  1.0
  Hg  Hg3  1  0.0  0.3  0.34  1.0

data_CaGaHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   5.7
_cell_angle_alpha   113.84
_cell_angle_beta   113.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGaHg2
_chemical_formula_sum   'Ca1 Ga1 Hg2'
_cell_volume   99.12
_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
  Ga  Ga1  1  0.66  0.0  0.97  1.0
  Hg  Hg2  1  0.33  0.0  0.33  1.0
  Hg  Hg3  1  0.97  0.3  0.97  1.0

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