data_CaTlCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   5.88
_cell_angle_alpha   145.49
_cell_angle_beta   145.49
_cell_angle_gamma   49.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlCo
_chemical_formula_sum   'Ca1 Tl1 Co1'
_cell_volume   65.05
_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  0.55  1.0
  Tl  Tl2  1  0.0  0.0  0.45  1.0
  Co  Co1  1  0.0  0.0  0.36  1.0

data_CaTlCo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   5.88
_cell_angle_alpha   90.0
_cell_angle_beta   114.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTlCo
_chemical_formula_sum   'Ca2 Tl2 Co2'
_cell_volume   130.11
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.45  1.0
  Tl  Tl1  2  0.0  0.0  0.55  1.0
  Co  Co2  2  0.0  0.0  0.64  1.0

Ca Tl Co
Ca Tl Co 0 1 o o o 1 2 o o o 