data_Ca2HgP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52
_cell_length_b   7.52
_cell_length_c   7.52
_cell_angle_alpha   150.56
_cell_angle_beta   147.33
_cell_angle_gamma   44.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HgP
_chemical_formula_sum   'Ca2 Hg1 P1'
_cell_volume   112.35
_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  0.11  0.06  1.0
  Ca  Ca1  1  0.0  0.0  0.19  1.0
  Hg  Hg2  1  0.0  0.11  0.72  1.0
  P  P3  1  0.0  0.0  0.9  1.0

data_Ca2HgP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.82
_cell_length_b   4.23
_cell_length_c   7.52
_cell_angle_alpha   106.34
_cell_angle_beta   104.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HgP
_chemical_formula_sum   'Ca2 Hg1 P1'
_cell_volume   112.35
_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  0.19  0.19  1.0
  Ca  Ca1  1  0.89  0.94  0.94  1.0
  Hg  Hg2  1  0.89  0.6  0.6  1.0
  P  P3  1  0.0  0.9  0.9  1.0

Ca Ca Hg P
Ca Ca Hg P 0 3 o o - 0 1 o o o 0 2 o o - 2 3 o o o 