data_YMnCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38
_cell_length_b   6.38
_cell_length_c   6.38
_cell_angle_alpha   144.62
_cell_angle_beta   144.62
_cell_angle_gamma   50.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMnCl2
_chemical_formula_sum   'Y1 Mn1 Cl2'
_cell_volume   86.49
_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
  Y  Y3  1  0.94  0.0  0.88  1.0
  Mn  Mn2  1  0.0  0.0  0.76  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.0  0.94  0.88  1.0

data_YMnCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   3.88
_cell_length_c   6.38
_cell_angle_alpha   107.69
_cell_angle_beta   107.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMnCl2
_chemical_formula_sum   'Y1 Mn1 Cl2'
_cell_volume   86.49
_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
  Y  Y0  1  0.88  0.94  0.94  1.0
  Mn  Mn1  1  0.76  0.76  0.76  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0
  Cl  Cl3  1  0.94  0.88  0.94  1.0

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