data_Mn2SeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   3.42
_cell_angle_alpha   105.94
_cell_angle_beta   105.94
_cell_angle_gamma   92.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2SeCl
_chemical_formula_sum   'Mn2 Se1 Cl1'
_cell_volume   76.6
_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  Mn1  1  0.03  0.21  0.57  1.0
  Mn  Mn2  1  0.03  0.79  0.57  1.0
  Se  Se3  1  0.42  0.0  0.0  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Mn2SeCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   92.61
_cell_angle_beta   105.94
_cell_angle_gamma   105.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2SeCl
_chemical_formula_sum   'Mn2 Se1 Cl1'
_cell_volume   76.6
_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  0.57  0.03  0.21  1.0
  Mn  Mn1  1  0.57  0.03  0.79  1.0
  Se  Se2  1  0.0  0.42  0.0  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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