data_Zr2MoCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   5.97
_cell_angle_alpha   147.69
_cell_angle_beta   136.13
_cell_angle_gamma   55.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2MoCl
_chemical_formula_sum   'Zr2 Mo1 Cl1'
_cell_volume   78.43
_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  Zr2  1  0.0  0.0  0.24  1.0
  Zr  Zr3  1  0.66  0.0  0.51  1.0
  Mo  Mo1  1  0.0  0.23  0.62  1.0
  Cl  Cl0  1  0.0  0.0  0.78  1.0

data_Zr2MoCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   4.46
_cell_length_c   5.97
_cell_angle_alpha   111.94
_cell_angle_beta   106.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2MoCl
_chemical_formula_sum   'Zr2 Mo1 Cl1'
_cell_volume   78.43
_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  0.16  0.49  0.16  1.0
  Zr  Zr1  1  0.76  0.76  0.76  1.0
  Mo  Mo2  1  0.38  0.61  0.61  1.0
  Cl  Cl3  1  0.22  0.22  0.22  1.0

Zr Zr Mo Cl