data_TaCuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.31
_cell_length_b   7.12
_cell_length_c   2.92
_cell_angle_alpha   82.1
_cell_angle_beta   74.58
_cell_angle_gamma   23.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCuCl
_chemical_formula_sum   'Ta1 Cu1 Cl1'
_cell_volume   55.74
_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  0.69  0.38  0.62  1.0
  Cu  Cu1  1  0.69  0.38  0.58  1.0
  Cl  Cl0  1  0.69  0.38  0.45  1.0

data_TaCuCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.38
_cell_length_b   13.83
_cell_length_c   2.92
_cell_angle_alpha   90.0
_cell_angle_beta   125.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaCuCl
_chemical_formula_sum   'Ta2 Cu2 Cl2'
_cell_volume   111.47
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.31  0.0  0.69  1.0
  Cu  Cu1  2  0.34  0.0  0.72  1.0
  Cl  Cl2  2  0.48  0.0  0.86  1.0

Ta Cu Cl