data_Ba2SrCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2SrCu
_chemical_formula_sum   'Ba2 Sr1 Cu1'
_cell_volume   171.93
_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  0.92  0.0  0.52  1.0
  Ba  Ba1  1  0.0  0.92  0.52  1.0
  Sr  Sr3  1  0.92  0.92  0.0  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0

data_Ba2SrCu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.26
_cell_length_b   8.26
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2SrCu
_chemical_formula_sum   'Ba4 Sr2 Cu2'
_cell_volume   343.87
_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
  Ba  Ba0  4  0.46  0.46  0.52  1.0
  Sr  Sr1  2  0.42  0.5  -0.0  1.0
  Cu  Cu2  2  0.0  0.0  0.0  1.0

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