data_CaIn2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58
_cell_length_b   6.58
_cell_length_c   6.58
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIn2O4
_chemical_formula_sum   'Ca2 In4 O8'
_cell_volume   201.42
_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  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.33  0.33  0.33  1.0
  In  In2  1  0.49  0.49  0.82  1.0
  In  In3  1  0.49  0.82  0.49  1.0
  In  In4  1  0.82  0.82  0.82  1.0
  In  In5  1  0.82  0.49  0.49  1.0
  O  O6  1  0.61  0.69  0.69  1.0
  O  O7  1  0.61  0.61  0.61  1.0
  O  O8  1  0.69  0.61  0.69  1.0
  O  O9  1  0.94  0.94  0.02  1.0
  O  O10  1  0.69  0.69  0.61  1.0
  O  O11  1  0.94  0.02  0.94  1.0
  O  O12  1  0.02  0.94  0.94  1.0
  O  O13  1  0.02  0.02  0.02  1.0

data_CaIn2O4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.58
_cell_length_b   6.58
_cell_length_c   16.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaIn2O4
_chemical_formula_sum   'Ca6 In12 O24'
_cell_volume   604.25
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Ca  Ca1  3  0.0  0.0  0.67  1.0
  In  In2  9  0.11  0.22  0.4  1.0
  In  In3  3  0.0  0.0  0.18  1.0
  O  O4  9  0.03  0.06  0.04  1.0
  O  O5  9  0.06  0.03  0.33  1.0
  O  O6  3  0.0  0.0  0.39  1.0
  O  O7  3  0.0  0.0  0.98  1.0

Ca Ca In In In In O O O O O O O O
Ca Ca In In In In O O O O O O O O 0 13 o o o 0 9 - - o 0 11 - o - 0 12 o - - 1 3 o - o 1 5 - o o 1 2 o o - 2 7 o o o 3 7 o o o 4 10 o o o 4 8 o o o 4 6 o o o 4 12 + o o 4 11 o + o 4 9 o o + 5 7 o o o 6 8 o o o 6 10 o o o 6 7 o o o 7 10 o o o 7 8 o o o 8 10 o o o 9 12 + o - 9 11 o + - 11 12 + - o 