data_MnSeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   3.49
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   113.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnSeCl2
_chemical_formula_sum   'Mn1 Se1 Cl2'
_cell_volume   81.32
_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
  Mn  Mn2  1  0.34  0.0  0.17  1.0
  Se  Se3  1  0.4  0.75  0.57  1.0
  Cl  Cl0  1  0.55  0.0  0.7  1.0
  Cl  Cl1  1  0.16  0.75  0.45  1.0

data_MnSeCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   4.7
_cell_length_c   5.4
_cell_angle_alpha   113.53
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnSeCl2
_chemical_formula_sum   'Mn1 Se1 Cl2'
_cell_volume   81.32
_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
  Mn  Mn0  1  0.0  0.66  0.83  1.0
  Se  Se1  1  0.25  0.6  0.43  1.0
  Cl  Cl2  1  0.0  0.45  0.3  1.0
  Cl  Cl3  1  0.25  0.84  0.55  1.0

Mn Se Cl Cl
Mn Se Cl Cl 0 3 o - o 0 1 o - o 0 2 o o o 1 3 o o o 1 2 o + o 