data_[Sr10Ca2O12]
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 [C2/m]
_cell_length_a [6.3064]
_cell_length_b [10.9262]
_cell_length_c [6.3008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4652]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr5CaO6]
_chemical_formula_sum '[Sr10 Ca2 O12]'
_cell_volume [409.3421]
_cell_formula_units_Z [2]
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  4  0.0000  0.1650  0.5000  1.0
  Sr  Sr1  4  0.0000  0.3331  0.0000  1.0
  Sr  Sr2  2  0.0000  0.5000  0.5000  1.0
  Ca  Ca3  2  0.0000  0.0000  0.0000  1.0
  O  O4  8  0.2439  0.1619  0.2457  1.0
  O  O5  4  0.2421  0.0000  0.7557  1.0
]