data_Mn2NbCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   4.66
_cell_angle_alpha   115.62
_cell_angle_beta   115.62
_cell_angle_gamma   33.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2NbCl
_chemical_formula_sum   'Mn2 Nb1 Cl1'
_cell_volume   60.29
_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  0.99  0.0  0.16  1.0
  Mn  Mn2  1  0.8  0.0  0.0  1.0
  Nb  Nb3  1  0.89  0.0  0.08  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Mn2NbCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.66
_cell_length_c   5.16
_cell_angle_alpha   115.62
_cell_angle_beta   106.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2NbCl
_chemical_formula_sum   'Mn2 Nb1 Cl1'
_cell_volume   60.29
_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  0.0  0.0  0.8  1.0
  Mn  Mn1  1  0.0  0.16  0.99  1.0
  Nb  Nb2  1  0.0  0.08  0.89  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Mn Mn Nb Cl
Mn Mn Nb Cl 0 2 o o o 0 3 + o o 1 2 o o o 2 3 + o o 