data_CaHgP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   3.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHgP2
_chemical_formula_sum   'Ca1 Hg1 P2'
_cell_volume   81.01
_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
  Hg  Hg1  1  0.17  0.0  0.0  1.0
  P  P2  1  0.59  0.62  0.97  1.0
  P  P3  1  0.59  0.38  0.97  1.0

data_CaHgP2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.95
_cell_length_b   4.53
_cell_length_c   4.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaHgP2
_chemical_formula_sum   'Ca1 Hg1 P2'
_cell_volume   81.03
_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  0.0  1.0
  Hg  Hg1  1  0.0  0.0  0.17  1.0
  P  P2  2  0.97  0.38  0.59  1.0

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