data_SrTi2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   6.32
_cell_angle_alpha   99.98
_cell_angle_beta   99.98
_cell_angle_gamma   36.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTi2Cu
_chemical_formula_sum   'Sr1 Ti2 Cu1'
_cell_volume   91.87
_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  0.9  0.0  0.73  1.0
  Ti  Ti2  1  0.13  0.0  0.42  1.0
  Ti  Ti3  1  0.34  0.0  0.81  1.0
  Cu  Cu0  1  0.25  0.0  0.57  1.0

data_SrTi2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.96
_cell_length_c   6.32
_cell_angle_alpha   99.98
_cell_angle_beta   90.0
_cell_angle_gamma   108.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTi2Cu
_chemical_formula_sum   'Sr1 Ti2 Cu1'
_cell_volume   91.87
_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  0.1  0.27  1.0
  Ti  Ti1  1  0.0  0.66  0.19  1.0
  Ti  Ti2  1  0.0  0.87  0.58  1.0
  Cu  Cu3  1  0.0  0.75  0.43  1.0

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