data_Ca2ScHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.84
_cell_length_b   10.84
_cell_length_c   10.84
_cell_angle_alpha   19.8
_cell_angle_beta   19.8
_cell_angle_gamma   19.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ScHg
_chemical_formula_sum   'Ca2 Sc1 Hg1'
_cell_volume   127.93
_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  0.69  1.0
  Ca  Ca1  1  0.0  0.0  0.37  1.0
  Sc  Sc3  1  0.0  0.0  0.54  1.0
  Hg  Hg2  1  0.0  0.0  0.11  1.0

data_Ca2ScHg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.46
_cell_length_b   3.73
_cell_length_c   10.84
_cell_angle_alpha   90.0
_cell_angle_beta   101.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2ScHg
_chemical_formula_sum   'Ca4 Sc2 Hg2'
_cell_volume   255.85
_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
  Ca  Ca0  2  0.0  0.0  0.31  1.0
  Ca  Ca1  2  0.0  0.0  0.63  1.0
  Sc  Sc2  2  0.0  0.0  0.46  1.0
  Hg  Hg3  2  0.0  0.0  0.89  1.0

Ca Ca Sc Hg
Ca Ca Sc Hg 0 2 o o o 1 2 o o o 1 3 o o o 