data_[Sr4Ca2Nb2O12]
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
  Nb  1.6000  1.4500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4/mnc]
_cell_length_a [5.8533]
_cell_length_b [5.8533]
_cell_length_c [8.6441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [Sr2CaNbO6]
_chemical_formula_sum '[Sr4 Ca2 Nb2 O12]'
_cell_volume [296.1556]
_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  0.5000  0.2500  1
  Ca  Ca1  2  0.0000  0.0000  0.5000  1
  Nb  Nb2  2  0.0000  0.0000  0.0000  1
  O  O3  8  0.1517  0.3099  0.0000  1
  O  O4  4  0.0000  0.0000  0.2337  1
]