data_SrTaCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   139.22
_cell_angle_beta   139.22
_cell_angle_gamma   59.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTaCu2
_chemical_formula_sum   'Sr1 Ta1 Cu2'
_cell_volume   77.66
_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
  Sr  Sr2  1  0.0  0.0  0.95  1.0
  Ta  Ta3  1  0.0  0.98  0.47  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.98  0.0  0.47  1.0

data_SrTaCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   5.69
_cell_angle_alpha   110.39
_cell_angle_beta   110.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTaCu2
_chemical_formula_sum   'Sr1 Ta1 Cu2'
_cell_volume   77.66
_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
  Sr  Sr0  1  0.05  0.0  0.05  1.0
  Ta  Ta1  1  0.51  0.98  0.51  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.53  0.0  0.51  1.0

Sr Ta Cu Cu
Sr Ta Cu Cu 0 2 o o + 1 3 - + o 