data_CaNbCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66
_cell_length_b   6.66
_cell_length_c   6.66
_cell_angle_alpha   146.44
_cell_angle_beta   146.44
_cell_angle_gamma   48.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbCl2
_chemical_formula_sum   'Ca1 Nb1 Cl2'
_cell_volume   89.98
_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
  Ca  Ca0  1  0.0  0.0  0.08  1.0
  Nb  Nb3  1  0.92  0.0  0.04  1.0
  Cl  Cl1  1  0.0  0.92  0.04  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_CaNbCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   3.85
_cell_length_c   6.66
_cell_angle_alpha   106.78
_cell_angle_beta   106.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbCl2
_chemical_formula_sum   'Ca1 Nb1 Cl2'
_cell_volume   89.98
_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
  Ca  Ca0  1  0.92  0.0  0.92  1.0
  Nb  Nb1  1  0.96  0.0  0.88  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0
  Cl  Cl3  1  0.88  0.92  0.88  1.0

Ca Nb Cl Cl
Ca Nb Cl Cl 0 1 - o o 0 2 o - o 0 3 o o o 