data_Hg2PSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   12.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2PSe
_chemical_formula_sum   'Hg2 P1 Se1'
_cell_volume   99.39
_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
  Hg  Hg0  1  0.94  0.0  0.99  1.0
  Hg  Hg1  1  0.94  0.0  0.98  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.49  1.0

data_Hg2PSe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   12.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Hg2PSe
_chemical_formula_sum   'Hg2 P1 Se1'
_cell_volume   99.4
_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
  Hg  Hg0  1  0.94  0.0  0.98  1.0
  Hg  Hg1  1  0.94  0.0  0.99  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.49  1.0

Hg Hg P Se