data_ZrNb2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.64
_cell_angle_alpha   111.02
_cell_angle_beta   111.02
_cell_angle_gamma   34.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNb2Cl
_chemical_formula_sum   'Zr1 Nb2 Cl1'
_cell_volume   74.99
_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  0.95  0.0  0.07  1.0
  Nb  Nb1  1  0.02  0.0  0.18  1.0
  Nb  Nb2  1  0.43  0.0  0.2  1.0
  Cl  Cl0  1  0.35  0.0  0.38  1.0

data_ZrNb2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   5.02
_cell_length_c   5.64
_cell_angle_alpha   111.02
_cell_angle_beta   90.0
_cell_angle_gamma   107.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNb2Cl
_chemical_formula_sum   'Zr1 Nb2 Cl1'
_cell_volume   74.99
_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  Zr0  1  0.0  0.05  0.93  1.0
  Nb  Nb1  1  0.0  0.57  0.8  1.0
  Nb  Nb2  1  0.0  0.98  0.82  1.0
  Cl  Cl3  1  0.0  0.65  0.62  1.0

Zr Nb Nb Cl