data_Sc2MnCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38
_cell_length_b   3.38
_cell_length_c   7.39
_cell_angle_alpha   101.11
_cell_angle_beta   101.11
_cell_angle_gamma   58.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2MnCl
_chemical_formula_sum   'Sc2 Mn1 Cl1'
_cell_volume   70.09
_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
  Sc  Sc2  1  0.93  0.0  0.93  1.0
  Sc  Sc3  1  0.33  0.0  0.28  1.0
  Mn  Mn1  1  0.13  0.0  0.6  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Sc2MnCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   3.38
_cell_length_c   7.39
_cell_angle_alpha   101.11
_cell_angle_beta   90.0
_cell_angle_gamma   119.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2MnCl
_chemical_formula_sum   'Sc2 Mn1 Cl1'
_cell_volume   70.09
_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
  Sc  Sc0  1  0.0  0.07  0.07  1.0
  Sc  Sc1  1  0.0  0.67  0.72  1.0
  Mn  Mn2  1  0.0  0.87  0.4  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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