data_SrTiCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   6.1
_cell_angle_alpha   111.67
_cell_angle_beta   111.67
_cell_angle_gamma   57.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTiCu2
_chemical_formula_sum   'Sr1 Ti1 Cu2'
_cell_volume   87.79
_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  0.54  0.0  0.77  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.12  0.0  0.43  1.0
  Cu  Cu1  1  0.96  0.0  0.11  1.0

data_SrTiCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   4.35
_cell_length_c   6.05
_cell_angle_alpha   69.73
_cell_angle_beta   69.93
_cell_angle_gamma   61.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTiCu2
_chemical_formula_sum   'Sr1 Ti1 Cu2'
_cell_volume   87.79
_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  0.0  0.77  0.77  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.0  0.69  0.43  1.0
  Cu  Cu3  1  0.0  0.85  0.11  1.0

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