data_MgSeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36
_cell_length_b   4.52
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   107.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSeCl2
_chemical_formula_sum   'Mg1 Se1 Cl2'
_cell_volume   92.29
_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
  Mg  Mg2  1  0.41  0.0  0.44  1.0
  Se  Se3  1  0.66  0.26  0.16  1.0
  Cl  Cl0  1  0.3  0.0  0.03  1.0
  Cl  Cl1  1  0.08  0.26  0.4  1.0

data_MgSeCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.36
_cell_length_b   4.52
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   107.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSeCl2
_chemical_formula_sum   'Mg1 Se1 Cl2'
_cell_volume   92.29
_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
  Mg  Mg0  1  0.41  0.0  0.44  1.0
  Se  Se1  1  0.66  0.26  0.16  1.0
  Cl  Cl2  1  0.08  0.26  0.4  1.0
  Cl  Cl3  1  0.3  0.0  0.03  1.0

Mg Se Cl Cl
Mg Se Cl Cl 0 2 o o o 0 3 o o o 1 2 o o o 1 3 + o o 