data_ScHgP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38
_cell_length_b   6.38
_cell_length_c   6.38
_cell_angle_alpha   36.36
_cell_angle_beta   36.36
_cell_angle_gamma   36.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScHgP2
_chemical_formula_sum   'Sc1 Hg1 P2'
_cell_volume   81.67
_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
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.0  0.93  1.0
  P  P1  1  0.0  0.0  0.26  1.0
  P  P2  1  0.0  0.0  0.59  1.0

data_ScHgP2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.9
_cell_length_b   3.98
_cell_length_c   6.38
_cell_angle_alpha   90.0
_cell_angle_beta   111.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScHgP2
_chemical_formula_sum   'Sc2 Hg2 P4'
_cell_volume   163.35
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Sc  Sc0  2  0.0  0.0  0.0  1.0
  Hg  Hg1  2  0.0  0.0  0.07  1.0
  P  P2  2  -0.0  0.0  0.41  1.0
  P  P3  2  0.0  0.0  0.74  1.0

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