data_SrCa2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.13
_cell_length_b   7.13
_cell_length_c   7.13
_cell_angle_alpha   146.83
_cell_angle_beta   129.97
_cell_angle_gamma   61.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCa2Hg
_chemical_formula_sum   'Sr1 Ca2 Hg1'
_cell_volume   150.23
_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  Sr3  1  0.0  0.0  0.65  1.0
  Ca  Ca0  1  0.03  0.0  0.03  1.0
  Ca  Ca1  1  0.0  0.0  0.67  1.0
  Hg  Hg2  1  0.03  0.0  0.04  1.0

data_SrCa2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.07
_cell_length_b   6.03
_cell_length_c   7.13
_cell_angle_alpha   115.01
_cell_angle_beta   106.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCa2Hg
_chemical_formula_sum   'Sr1 Ca2 Hg1'
_cell_volume   150.23
_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  0.35  0.35  0.35  1.0
  Ca  Ca1  1  0.01  0.97  0.01  1.0
  Ca  Ca2  1  0.33  0.33  0.33  1.0
  Hg  Hg3  1  0.99  0.96  0.99  1.0

Sr Ca Ca Hg
Sr Ca Ca Hg 0 2 o o o 1 3 o o o 