data_Sr2TaCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   5.8
_cell_angle_alpha   129.82
_cell_angle_beta   129.82
_cell_angle_gamma   73.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2TaCu
_chemical_formula_sum   'Sr2 Ta1 Cu1'
_cell_volume   112.48
_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  Sr1  1  0.46  0.0  0.32  1.0
  Sr  Sr2  1  0.0  0.46  0.32  1.0
  Ta  Ta3  1  0.0  0.0  0.64  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_Sr2TaCu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.96
_cell_length_b   6.96
_cell_length_c   5.8
_cell_angle_alpha   90.0
_cell_angle_beta   126.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr2TaCu
_chemical_formula_sum   'Sr4 Ta2 Cu2'
_cell_volume   224.95
_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
  Sr  Sr0  4  0.27  0.73  0.86  1.0
  Ta  Ta1  2  0.0  0.0  0.64  1.0
  Cu  Cu2  2  0.0  0.0  0.0  1.0

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