data_Mg2NbCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   3.06
_cell_length_c   9.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2NbCl
_chemical_formula_sum   'Mg2 Nb1 Cl1'
_cell_volume   80.49
_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
  Mg  Mg1  1  0.71  0.0  0.03  1.0
  Mg  Mg2  1  0.0  0.0  0.81  1.0
  Nb  Nb3  1  0.71  0.0  0.49  1.0
  Cl  Cl0  1  0.0  0.0  0.56  1.0

data_Mg2NbCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   3.06
_cell_length_c   9.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2NbCl
_chemical_formula_sum   'Mg2 Nb1 Cl1'
_cell_volume   80.49
_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
  Mg  Mg0  1  0.0  0.0  0.81  1.0
  Mg  Mg1  1  0.71  0.0  0.03  1.0
  Nb  Nb2  1  0.71  0.0  0.49  1.0
  Cl  Cl3  1  0.0  0.0  0.56  1.0

Mg Mg Nb Cl