data_Ta2MoCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   5.2
_cell_angle_alpha   97.7
_cell_angle_beta   97.7
_cell_angle_gamma   38.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2MoCl
_chemical_formula_sum   'Ta2 Mo1 Cl1'
_cell_volume   71.34
_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
  Ta  Ta2  1  0.61  0.0  0.38  1.0
  Ta  Ta3  1  0.6  0.0  0.77  1.0
  Mo  Mo1  1  0.11  0.0  0.57  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Ta2MoCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.74
_cell_length_c   5.2
_cell_angle_alpha   97.7
_cell_angle_beta   90.0
_cell_angle_gamma   109.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2MoCl
_chemical_formula_sum   'Ta2 Mo1 Cl1'
_cell_volume   71.34
_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
  Ta  Ta0  1  0.0  0.39  0.62  1.0
  Ta  Ta1  1  0.0  0.4  0.23  1.0
  Mo  Mo2  1  0.0  0.89  0.43  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ta Ta Mo Cl
Ta Ta Mo Cl 0 1 o o o 0 2 + o o 0 2 o o o 1 2 o o o 1 2 + o o 1 3 + o + 2 3 o o + 