data_HgMoSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.12
_cell_length_b   7.86
_cell_length_c   3.08
_cell_angle_alpha   83.72
_cell_angle_beta   74.1
_cell_angle_gamma   22.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgMoSe
_chemical_formula_sum   'Hg1 Mo1 Se1'
_cell_volume   65.47
_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  0.63  0.62  0.32  1.0
  Mo  Mo1  1  0.63  0.62  0.46  1.0
  Se  Se2  1  0.63  0.62  0.59  1.0

data_HgMoSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.25
_cell_length_b   15.37
_cell_length_c   3.08
_cell_angle_alpha   90.0
_cell_angle_beta   121.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HgMoSe
_chemical_formula_sum   'Hg2 Mo2 Se2'
_cell_volume   130.95
_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
  Hg  Hg0  2  0.12  0.5  0.05  1.0
  Mo  Mo1  2  0.12  0.5  0.92  1.0
  Se  Se2  2  0.12  0.5  0.78  1.0

Hg Mo Se