data_CaTl2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   5.67
_cell_angle_alpha   140.29
_cell_angle_beta   124.45
_cell_angle_gamma   70.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTl2Fe
_chemical_formula_sum   'Ca1 Tl2 Fe1'
_cell_volume   94.23
_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  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.93  0.0  0.67  1.0
  Tl  Tl3  1  0.0  0.64  0.96  1.0
  Fe  Fe1  1  0.0  0.0  0.63  1.0

data_CaTl2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   5.28
_cell_length_c   5.67
_cell_angle_alpha   117.78
_cell_angle_beta   109.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTl2Fe
_chemical_formula_sum   'Ca1 Tl2 Fe1'
_cell_volume   94.23
_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  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.67  0.75  1.0
  Tl  Tl2  1  0.36  0.32  0.32  1.0
  Fe  Fe3  1  0.0  0.63  0.63  1.0

Ca Tl Tl Fe
Ca Tl Tl Fe 0 1 - o - 0 2 o - - 1 3 + o o 