data_TaCu2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   4.88
_cell_angle_alpha   100.65
_cell_angle_beta   100.65
_cell_angle_gamma   35.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCu2Cl
_chemical_formula_sum   'Ta1 Cu2 Cl1'
_cell_volume   59.21
_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  0.95  0.0  0.37  1.0
  Cu  Cu1  1  0.88  0.0  0.75  1.0
  Cu  Cu2  1  0.49  0.0  0.61  1.0
  Cl  Cl0  1  0.41  0.0  0.23  1.0

data_TaCu2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   4.64
_cell_length_c   4.88
_cell_angle_alpha   100.65
_cell_angle_beta   90.0
_cell_angle_gamma   107.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCu2Cl
_chemical_formula_sum   'Ta1 Cu2 Cl1'
_cell_volume   59.21
_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  0.05  0.63  1.0
  Cu  Cu1  1  0.0  0.12  0.25  1.0
  Cu  Cu2  1  0.0  0.51  0.39  1.0
  Cl  Cl3  1  0.0  0.59  0.77  1.0

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