data_Ca4Co3Sn13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.45
_cell_length_b   10.45
_cell_length_c   10.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4Co3Sn13
_chemical_formula_sum   'Ca8 Co6 Sn26'
_cell_volume   1142.38
_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  0.61  0.61  0.84  1.0
  Ca  Ca1  1  0.84  0.84  0.84  1.0
  Ca  Ca2  1  0.84  0.61  0.61  1.0
  Ca  Ca3  1  0.61  0.84  0.61  1.0
  Ca  Ca4  1  0.84  0.84  0.61  1.0
  Ca  Ca5  1  0.61  0.61  0.61  1.0
  Ca  Ca6  1  0.61  0.84  0.84  1.0
  Ca  Ca7  1  0.84  0.61  0.84  1.0
  Co  Co8  1  0.61  0.0  0.23  1.0
  Co  Co9  1  0.84  0.0  0.23  1.0
  Co  Co10  1  0.23  0.61  0.0  1.0
  Co  Co11  1  0.23  0.84  0.0  1.0
  Co  Co12  1  0.0  0.23  0.84  1.0
  Co  Co13  1  0.0  0.23  0.61  1.0
  Sn  Sn14  1  0.23  0.23  0.23  1.0
  Sn  Sn15  1  0.0  0.0  0.0  1.0
  Sn  Sn16  1  0.23  0.49  0.65  1.0
  Sn  Sn17  1  0.23  0.97  0.65  1.0
  Sn  Sn18  1  0.23  0.49  0.8  1.0
  Sn  Sn19  1  0.23  0.97  0.8  1.0
  Sn  Sn20  1  0.8  0.23  0.97  1.0
  Sn  Sn21  1  0.8  0.23  0.49  1.0
  Sn  Sn22  1  0.65  0.23  0.97  1.0
  Sn  Sn23  1  0.65  0.23  0.49  1.0
  Sn  Sn24  1  0.49  0.8  0.23  1.0
  Sn  Sn25  1  0.97  0.8  0.23  1.0
  Sn  Sn26  1  0.49  0.65  0.23  1.0
  Sn  Sn27  1  0.97  0.65  0.23  1.0
  Sn  Sn28  1  0.71  0.0  0.03  1.0
  Sn  Sn29  1  0.74  0.0  0.03  1.0
  Sn  Sn30  1  0.71  0.0  0.42  1.0
  Sn  Sn31  1  0.74  0.0  0.42  1.0
  Sn  Sn32  1  0.0  0.03  0.71  1.0
  Sn  Sn33  1  0.0  0.03  0.74  1.0
  Sn  Sn34  1  0.0  0.42  0.71  1.0
  Sn  Sn35  1  0.0  0.42  0.74  1.0
  Sn  Sn36  1  0.03  0.71  0.0  1.0
  Sn  Sn37  1  0.03  0.74  0.0  1.0
  Sn  Sn38  1  0.42  0.71  0.0  1.0
  Sn  Sn39  1  0.42  0.74  0.0  1.0

data_Ca4Co3Sn13
_symmetry_space_group_name_H-M   R3
_cell_length_a   14.78
_cell_length_b   14.78
_cell_length_c   18.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Ca4Co3Sn13
_chemical_formula_sum   'Ca24 Co18 Sn78'
_cell_volume   3427.14
_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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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  9  0.08  0.15  0.76  1.0
  Ca  Ca1  9  0.15  0.08  0.69  1.0
  Ca  Ca2  3  0.0  0.0  0.61  1.0
  Ca  Ca3  3  0.0  0.0  0.84  1.0
  Co  Co4  9  0.0  0.39  0.61  1.0
  Co  Co5  9  0.15  0.46  0.69  1.0
  Sn  Sn6  9  0.0  0.29  0.71  1.0
  Sn  Sn7  9  0.02  0.3  0.72  1.0
  Sn  Sn8  9  0.02  0.72  0.95  1.0
  Sn  Sn9  9  0.03  0.23  0.45  1.0
  Sn  Sn10  9  0.05  0.37  0.17  1.0
  Sn  Sn11  9  0.08  0.18  0.92  1.0
  Sn  Sn12  9  0.09  0.2  0.91  1.0
  Sn  Sn13  9  0.14  0.7  0.67  1.0
  Sn  Sn14  3  0.0  0.0  0.0  1.0
  Sn  Sn15  3  0.0  0.0  0.23  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Co Co Co Co Co Co Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn
Ca Ca Ca Ca Ca Ca Ca Ca Co Co Co Co Co Co Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn 0 38 o o + 0 5 o o o 0 7 o o o 0 6 o o o 1 29 o + + 1 28 o + + 1 6 o o o 1 37 + o + 1 36 + o + 1 7 o o o 1 33 + + o 1 32 + + o 1 4 o o o 1 15 + + + 2 5 o o o 2 34 + o o 2 7 o o o 2 4 o o o 3 5 o o o 3 30 o + o 3 6 o o o 3 4 o o o 4 31 o + o 4 32 + + o 6 39 o o + 6 28 o + + 7 35 + o o 7 36 + o + 8 24 o - o 8 29 o o o 8 28 o o o 8 31 o o o 8 30 o o o 8 9 o o o 8 14 o o o 9 29 o o o 9 28 o o o 9 31 o o o 9 30 o o o 9 25 o - o 9 14 + o o 9 15 + o o 10 37 o o o 10 36 o o o 10 18 o o - 10 39 o o o 10 38 o o o 10 11 o o o 10 14 o o o 11 37 o o o 11 36 o o o 11 39 o o o 11 38 o o o 11 19 o o - 11 14 o + o 11 15 o + o 12 20 - o o 12 33 o o o 12 32 o o o 12 35 o o o 12 34 o o o 12 13 o o o 12 14 o o + 12 15 o o + 13 21 - o o 13 33 o o o 13 32 o o o 13 35 o o o 13 34 o o o 13 14 o o o 14 15 o o o 14 25 - - o 14 20 - o - 14 27 - o o 14 21 - o o 14 19 o - - 14 24 o - o 14 17 o - o 14 22 o o - 14 18 o o - 14 26 o o o 14 23 o o o 14 16 o o o 15 25 - - o 15 20 - o - 15 29 - o o 15 28 - o o 15 19 o - - 15 37 o - o 15 36 o - o 15 33 o o - 15 32 o o - 16 18 o o o 17 19 o o o 20 22 o o o 21 23 o o o 24 26 o o o 25 27 o o o 28 29 o o o 30 31 o o o 32 33 o o o 34 35 o o o 36 37 o o o 38 39 o o o 