data_Sr2CuHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   6.37
_cell_angle_alpha   133.73
_cell_angle_beta   133.73
_cell_angle_gamma   67.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CuHg
_chemical_formula_sum   'Sr2 Cu1 Hg1'
_cell_volume   132.89
_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
  Sr  Sr2  1  0.0  0.0  0.3  1.0
  Sr  Sr3  1  0.0  0.5  0.65  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.5  0.0  0.65  1.0

data_Sr2CuHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   6.37
_cell_angle_alpha   113.13
_cell_angle_beta   113.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CuHg
_chemical_formula_sum   'Sr2 Cu1 Hg1'
_cell_volume   132.89
_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
  Sr  Sr0  1  0.7  0.0  0.7  1.0
  Sr  Sr1  1  0.85  0.5  0.85  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.35  0.0  0.85  1.0

Sr Sr Cu Hg
Sr Sr Cu Hg 0 1 o o o 0 2 o o o 0 3 o o o 1 2 o + + 2 3 - o - 