The material described by CaTl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Ca(1) is bonded to twelve equivalent Tl(1) atoms to form CaTl12 cuboctahedra that share corners with twelve equivalent Ca(1)Tl12 cuboctahedra, edges with twenty-four equivalent Tl(1)Ca4Tl8 cuboctahedra, faces with six equivalent Ca(1)Tl12 cuboctahedra, and faces with twelve equivalent Tl(1)Ca4Tl8 cuboctahedra. Tl(1) is bonded to four equivalent Ca(1) and eight equivalent Tl(1) atoms to form distorted TlCa4Tl8 cuboctahedra that share corners with twelve equivalent Tl(1)Ca4Tl8 cuboctahedra, edges with eight equivalent Ca(1)Tl12 cuboctahedra, edges with sixteen equivalent Tl(1)Ca4Tl8 cuboctahedra, faces with four equivalent Ca(1)Tl12 cuboctahedra, and faces with fourteen equivalent Tl(1)Ca4Tl8 cuboctahedra. is represented by the CIF card [CIF]
data_CaTl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.825
_cell_length_b   4.825
_cell_length_c   4.825
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   112.339
_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  0.000  0.000  0.000  1.0
  Tl  Tl1  1  0.000  0.500  0.500  1.0
  Tl  Tl2  1  0.500  0.500  0.000  1.0
  Tl  Tl3  1  0.500  0.000  0.500  1.0
[/CIF]
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The material described by CaTl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. Ca(1) is bonded to twelve equivalent Tl(1) atoms to form CaTl12 cuboctahedra that share corners with twelve equivalent Ca(1)Tl12 cuboctahedra, edges with twenty-four equivalent Tl(1)Ca4Tl8 cuboctahedra, faces with six equivalent Ca(1)Tl12 cuboctahedra, and faces with twelve equivalent Tl(1)Ca4Tl8 cuboctahedra. Tl(1) is bonded to four equivalent Ca(1) and eight equivalent Tl(1) atoms to form distorted TlCa4Tl8 cuboctahedra that share corners with twelve equivalent Tl(1)Ca4Tl8 cuboctahedra, edges with eight equivalent Ca(1)Tl12 cuboctahedra, edges with sixteen equivalent Tl(1)Ca4Tl8 cuboctahedra, faces with four equivalent Ca(1)Tl12 cuboctahedra, and faces with fourteen equivalent Tl(1)Ca4Tl8 cuboctahedra. is represented by the CIF card [CIF]
data_CaTl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.825
_cell_length_b   4.825
_cell_length_c   4.825
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   112.339
_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  0.000  0.000  0.000  1.0
  Tl  Tl1  1  0.000  0.500  0.500  1.0
  Tl  Tl2  1  0.500  0.500  0.000  1.0
  Tl  Tl3  1  0.500  0.000  0.500  1.0
[/CIF]
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