data_CaTl2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   5.55
_cell_angle_alpha   131.74
_cell_angle_beta   131.74
_cell_angle_gamma   70.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTl2Co
_chemical_formula_sum   'Ca1 Tl2 Co1'
_cell_volume   93.03
_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  0.0  0.0  0.53  1.0
  Tl  Tl3  1  0.0  0.27  0.26  1.0
  Co  Co1  1  0.27  0.0  0.26  1.0

data_CaTl2Co
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   5.55
_cell_angle_alpha   114.13
_cell_angle_beta   114.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTl2Co
_chemical_formula_sum   'Ca1 Tl2 Co1'
_cell_volume   93.03
_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  0.27  0.0  1.0
  Tl  Tl2  1  0.47  0.0  0.47  1.0
  Co  Co3  1  0.74  0.0  0.0  1.0

Ca Tl Tl Co