data_BaSr2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05
_cell_length_b   5.81
_cell_length_c   6.97
_cell_angle_alpha   90.0
_cell_angle_beta   101.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSr2Cu
_chemical_formula_sum   'Ba1 Sr2 Cu1'
_cell_volume   160.75
_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
  Ba  Ba0  1  0.29  0.9  0.49  1.0
  Sr  Sr2  1  0.63  0.9  0.77  1.0
  Sr  Sr3  1  0.69  0.0  0.69  1.0
  Cu  Cu1  1  0.96  0.0  0.11  1.0

data_BaSr2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   5.81
_cell_length_c   6.97
_cell_angle_alpha   90.0
_cell_angle_beta   101.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSr2Cu
_chemical_formula_sum   'Ba1 Sr2 Cu1'
_cell_volume   160.75
_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
  Ba  Ba0  1  0.29  0.9  0.49  1.0
  Sr  Sr1  1  0.63  0.9  0.77  1.0
  Sr  Sr2  1  0.69  0.0  0.69  1.0
  Cu  Cu3  1  0.96  0.0  0.11  1.0

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