data_[Sr2Ca1O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.8720]
_cell_length_b [6.2056]
_cell_length_c [8.9306]
_cell_angle_alpha [104.8275]
_cell_angle_beta [90.3400]
_cell_angle_gamma [112.2631]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr2CaO12]
_chemical_formula_sum '[Sr2 Ca1 O12]'
_cell_volume [239.9530]
_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  0.2884  0.0539  0.1878  1
  Sr  Sr1  1  0.7349  0.9512  0.8125  1
  Ca  Ca2  1  0.0174  0.5191  0.5120  1
  O  O3  1  0.1015  0.6682  0.2802  1
  O  O4  1  0.1941  0.8594  0.4096  1
  O  O5  1  0.2048  0.8904  0.7382  1
  O  O6  1  0.2061  0.8920  0.8981  1
  O  O7  1  0.4724  0.4401  0.0422  1
  O  O8  1  0.4966  0.4405  0.4238  1
  O  O9  1  0.5101  0.4991  0.9172  1
  O  O10  1  0.5329  0.5667  0.5766  1
  O  O11  1  0.8180  0.1166  0.1116  1
  O  O12  1  0.8207  0.1181  0.2672  1
  O  O13  1  0.8383  0.1564  0.5952  1
  O  O14  1  0.9265  0.3407  0.7278  1
]