data_[Ca1La2Ti2Cr2O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  Ti  1.5400  1.4000  0.8517
  Cr  1.6600  1.4000  0.9400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4483]
_cell_length_b [5.4677]
_cell_length_c [7.7142]
_cell_angle_alpha [89.6867]
_cell_angle_beta [89.9615]
_cell_angle_gamma [89.1039]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaLa2Ti2Cr2O12]
_chemical_formula_sum '[Ca1 La2 Ti2 Cr2 O12]'
_cell_volume [229.7726]
_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
[
  Ca  Ca0  1  0.5031  0.5326  0.7508  1.0
  La  La1  1  0.4952  0.4786  0.2488  1.0
  La  La2  1  0.9929  0.0276  0.7513  1.0
  Ti  Ti3  1  0.4954  0.9979  0.0108  1.0
  Ti  Ti4  1  0.9990  0.5121  0.4926  1.0
  Cr  Cr5  1  0.4941  0.0040  0.4971  1.0
  Cr  Cr6  1  0.9993  0.5032  0.0024  1.0
  O  O7  1  0.0614  0.4892  0.7522  1.0
  O  O8  1  0.2273  0.2310  0.0251  1.0
  O  O9  1  0.2322  0.2265  0.4742  1.0
  O  O10  1  0.2852  0.7139  0.0195  1.0
  O  O11  1  0.2854  0.7156  0.4799  1.0
  O  O12  1  0.4401  0.9929  0.7476  1.0
  O  O13  1  0.5507  0.0017  0.2512  1.0
  O  O14  1  0.7187  0.2808  0.5341  1.0
  O  O15  1  0.7221  0.2805  0.9651  1.0
  O  O16  1  0.7675  0.7739  0.5398  1.0
  O  O17  1  0.7735  0.7676  0.9602  1.0
  O  O18  1  0.9469  0.5113  0.2477  1.0
]