data_CaMg2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38
_cell_length_b   6.38
_cell_length_c   3.35
_cell_angle_alpha   102.83
_cell_angle_beta   102.83
_cell_angle_gamma   120.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2Hg
_chemical_formula_sum   'Ca1 Mg2 Hg1'
_cell_volume   104.66
_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
  Mg  Mg2  1  0.82  0.22  0.5  1.0
  Mg  Mg3  1  0.82  0.78  0.5  1.0
  Hg  Hg1  1  0.15  0.0  0.0  1.0

data_CaMg2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   5.64
_cell_length_c   6.38
_cell_angle_alpha   114.68
_cell_angle_beta   102.83
_cell_angle_gamma   95.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2Hg
_chemical_formula_sum   'Ca1 Mg2 Hg1'
_cell_volume   104.66
_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
  Mg  Mg1  1  0.28  0.78  0.59  1.0
  Mg  Mg2  1  0.72  0.22  0.04  1.0
  Hg  Hg3  1  0.0  0.0  0.15  1.0

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