data_Hg2MoSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   5.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2MoSe
_chemical_formula_sum   'Hg2 Mo1 Se1'
_cell_volume   93.59
_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  0.81  0.59  0.94  1.0
  Hg  Hg1  1  0.81  0.41  0.94  1.0
  Mo  Mo2  1  0.81  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Hg2MoSe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   5.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Hg2MoSe
_chemical_formula_sum   'Hg2 Mo1 Se1'
_cell_volume   93.6
_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  2  0.81  0.41  0.94  1.0
  Mo  Mo1  1  0.81  0.0  0.0  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

Hg Hg Mo Se
Hg Hg Mo Se 0 1 o o o 2 3 + o o 