data_CrGa2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   134.18
_cell_angle_beta   134.18
_cell_angle_gamma   66.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrGa2Hg
_chemical_formula_sum   'Cr1 Ga2 Hg1'
_cell_volume   70.05
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.01  0.0  0.16  1.0
  Ga  Ga2  1  0.0  0.0  0.32  1.0
  Hg  Hg3  1  0.0  0.01  0.16  1.0

data_CrGa2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   123.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrGa2Hg
_chemical_formula_sum   'Cr2 Ga4 Hg2'
_cell_volume   140.1
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Cr  Cr0  2  0.0  0.0  0.0  1.0
  Ga  Ga1  2  0.18  0.5  0.68  1.0
  Ga  Ga2  2  0.35  0.5  0.85  1.0
  Hg  Hg3  2  0.35  0.5  0.85  1.0

Cr Ga Ga Hg
Cr Ga Ga Hg 0 3 o o o 0 1 o o o 1 3 o o o 1 2 o o o 2 3 o o o 