data_Ca2SiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   8.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2SiHg
_chemical_formula_sum   'Ca2 Si1 Hg1'
_cell_volume   113.48
_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  0.59  0.0  0.59  1.0
  Ca  Ca1  1  0.0  0.0  0.62  1.0
  Si  Si3  1  0.0  0.0  0.36  1.0
  Hg  Hg2  1  0.59  0.0  0.85  1.0

data_Ca2SiHg
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   8.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ca2SiHg
_chemical_formula_sum   'Ca2 Si1 Hg1'
_cell_volume   113.5
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.62  1.0
  Ca  Ca1  1  0.59  0.0  0.59  1.0
  Si  Si2  1  0.0  0.0  0.36  1.0
  Hg  Hg3  1  0.59  0.0  0.85  1.0

Ca Ca Si Hg
Ca Ca Si Hg 0 1 + o o 0 2 + o o 0 3 o o o 1 2 o o o 1 3 - o o 