data_[Ca6In2O2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.6325]
_cell_length_b [6.9598]
_cell_length_c [6.9167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8845]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca3InO]
_chemical_formula_sum '[Ca6 In2 O2]'
_cell_volume [271.1060]
_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
[
  Ca  Ca0  2  0.0455  0.7500  0.7661  1
  Ca  Ca1  2  0.4649  0.2500  0.5155  1
  Ca  Ca2  2  0.5000  0.0000  0.0000  1
  In  In3  2  0.0257  0.7500  0.2441  1
  O  O4  2  0.4428  0.7500  0.7881  1
]