data_Ta2SiCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   150.27
_cell_angle_beta   115.61
_cell_angle_gamma   72.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2SiCl
_chemical_formula_sum   'Ta2 Si1 Cl1'
_cell_volume   71.15
_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  0.0  0.9  0.14  1.0
  Ta  Ta3  1  0.4  0.0  0.25  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.0  0.0  0.39  1.0

data_Ta2SiCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   64.39
_cell_angle_beta   75.13
_cell_angle_gamma   75.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2SiCl
_chemical_formula_sum   'Ta2 Si1 Cl1'
_cell_volume   71.15
_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  0.6  0.25  1.0
  Ta  Ta1  1  0.9  -0.0  0.24  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Cl  Cl3  1  0.0  -0.0  0.39  1.0

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