data_ZrMnCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   129.24
_cell_angle_beta   129.24
_cell_angle_gamma   74.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMnCl2
_chemical_formula_sum   'Zr1 Mn1 Cl2'
_cell_volume   72.73
_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
  Zr  Zr3  1  0.0  0.0  0.97  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.0  0.14  0.99  1.0
  Cl  Cl1  1  0.14  0.0  0.99  1.0

data_ZrMnCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   127.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrMnCl2
_chemical_formula_sum   'Zr2 Mn2 Cl4'
_cell_volume   145.46
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Zr  Zr0  2  0.0  0.0  0.97  1.0
  Mn  Mn1  2  0.0  0.0  0.0  1.0
  Cl  Cl2  4  0.43  0.43  0.85  1.0

Zr Mn Cl Cl