The material described by Ca3Tl is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a body-centered cubic geometry to eight equivalent Ca(2) atoms. In the second Ca site, Ca(2) is bonded to four equivalent Ca(1) and four equivalent Tl(1) atoms to form a mixture of distorted edge, face, and corner-sharing CaCa4Tl4 tetrahedra. Tl(1) is bonded in a body-centered cubic geometry to eight equivalent Ca(2) atoms. is represented by the CIF card [CIF]
data_Ca3Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.693
_cell_length_b   5.693
_cell_length_c   5.693
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   130.495
_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  0.500  0.500  0.500  1.0
  Ca  Ca1  1  0.250  0.250  0.250  1.0
  Ca  Ca2  1  0.750  0.750  0.750  1.0
  Tl  Tl3  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Ca3Tl is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a body-centered cubic geometry to eight equivalent Ca(2) atoms. In the second Ca site, Ca(2) is bonded to four equivalent Ca(1) and four equivalent Tl(1) atoms to form a mixture of distorted edge, face, and corner-sharing CaCa4Tl4 tetrahedra. Tl(1) is bonded in a body-centered cubic geometry to eight equivalent Ca(2) atoms. is represented by the CIF card [CIF]
data_Ca3Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.693
_cell_length_b   5.693
_cell_length_c   5.693
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   130.495
_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  0.500  0.500  0.500  1.0
  Ca  Ca1  1  0.250  0.250  0.250  1.0
  Ca  Ca2  1  0.750  0.750  0.750  1.0
  Tl  Tl3  1  0.000  0.000  0.000  1.0
[/CIF]
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