data_TaMoCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   2.97
_cell_length_c   9.1
_cell_angle_alpha   90.0
_cell_angle_beta   95.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMoCl2
_chemical_formula_sum   'Ta1 Mo1 Cl2'
_cell_volume   91.27
_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  Ta3  1  0.43  0.48  0.49  1.0
  Mo  Mo2  1  0.73  0.0  0.8  1.0
  Cl  Cl0  1  0.46  0.0  0.45  1.0
  Cl  Cl1  1  0.72  0.48  0.91  1.0

data_TaMoCl2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.4
_cell_length_b   2.97
_cell_length_c   9.1
_cell_angle_alpha   90.0
_cell_angle_beta   95.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TaMoCl2
_chemical_formula_sum   'Ta1 Mo1 Cl2'
_cell_volume   91.27
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.43  0.0  0.49  1.0
  Mo  Mo1  1  0.73  0.5  0.8  1.0
  Cl  Cl2  1  0.46  0.5  0.45  1.0
  Cl  Cl3  1  0.72  0.0  0.91  1.0

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