data_Sr2CaCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   9.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CaCu
_chemical_formula_sum   'Sr2 Ca1 Cu1'
_cell_volume   146.06
_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  0.63  0.0  0.82  1.0
  Sr  Sr3  1  0.63  0.0  0.13  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.97  1.0

data_Sr2CaCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   9.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CaCu
_chemical_formula_sum   'Sr2 Ca1 Cu1'
_cell_volume   146.06
_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  0.63  0.0  0.13  1.0
  Sr  Sr1  1  0.63  0.0  0.82  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.0  0.0  0.97  1.0

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