data_CaTlCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   4.73
_cell_angle_alpha   110.06
_cell_angle_beta   110.06
_cell_angle_gamma   34.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlCo2
_chemical_formula_sum   'Ca1 Tl1 Co2'
_cell_volume   73.14
_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  0.38  0.0  0.42  1.0
  Tl  Tl3  1  0.13  0.0  0.97  1.0
  Co  Co1  1  0.43  0.0  0.12  1.0
  Co  Co2  1  0.03  0.0  0.11  1.0

data_CaTlCo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   4.73
_cell_length_c   5.42
_cell_angle_alpha   110.06
_cell_angle_beta   107.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlCo2
_chemical_formula_sum   'Ca1 Tl1 Co2'
_cell_volume   73.14
_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  0.42  0.38  1.0
  Tl  Tl1  1  0.0  0.97  0.13  1.0
  Co  Co2  1  0.0  0.11  0.03  1.0
  Co  Co3  1  0.0  0.12  0.43  1.0

Ca Tl Co Co