data_SrCaCuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74
_cell_length_b   6.74
_cell_length_c   6.74
_cell_angle_alpha   150.56
_cell_angle_beta   146.19
_cell_angle_gamma   45.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCaCuO3
_chemical_formula_sum   'Sr1 Ca1 Cu1 O3'
_cell_volume   83.54
_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  0.0  0.59  1.0
  Ca  Ca1  1  0.0  0.0  0.83  1.0
  Cu  Cu2  1  0.0  0.0  0.22  1.0
  O  O3  1  0.0  0.0  0.15  1.0
  O  O4  1  0.0  0.0  0.23  1.0
  O  O5  1  0.71  0.0  0.08  1.0

data_SrCaCuO3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   3.92
_cell_length_c   6.74
_cell_angle_alpha   106.9
_cell_angle_beta   104.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCaCuO3
_chemical_formula_sum   'Sr1 Ca1 Cu1 O3'
_cell_volume   83.54
_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  0.59  0.59  1.0
  Ca  Ca1  1  0.0  0.83  0.83  1.0
  Cu  Cu2  1  0.0  0.22  0.22  1.0
  O  O3  1  0.0  0.08  0.37  1.0
  O  O4  1  0.0  0.15  0.15  1.0
  O  O5  1  0.0  0.23  0.23  1.0

Sr Ca Cu O O O
Sr Ca Cu O O O 0 1 o o o 2 4 o o o 2 3 o o o 2 5 - o o 3 4 o o o 4 5 - o o 