data_ScMnCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38
_cell_length_b   4.26
_cell_length_c   5.59
_cell_angle_alpha   90.0
_cell_angle_beta   93.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMnCl2
_chemical_formula_sum   'Sc1 Mn1 Cl2'
_cell_volume   80.46
_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  Sc3  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.53  0.0  0.79  1.0
  Cl  Cl0  1  0.29  0.13  0.21  1.0
  Cl  Cl1  1  0.77  0.13  0.37  1.0

data_ScMnCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   4.26
_cell_length_c   5.59
_cell_angle_alpha   90.0
_cell_angle_beta   93.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMnCl2
_chemical_formula_sum   'Sc1 Mn1 Cl2'
_cell_volume   80.46
_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  0.0  0.0  1.0
  Mn  Mn1  1  0.53  0.0  0.79  1.0
  Cl  Cl2  1  0.29  0.13  0.21  1.0
  Cl  Cl3  1  0.77  0.13  0.37  1.0

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