data_CaTl2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53
_cell_length_b   3.53
_cell_length_c   9.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTl2Cl
_chemical_formula_sum   'Ca1 Tl2 Cl1'
_cell_volume   123.43
_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  0.77  0.77  0.19  1.0
  Tl  Tl2  1  0.77  0.77  0.29  1.0
  Tl  Tl3  1  0.0  0.0  0.74  1.0
  Cl  Cl1  1  0.0  0.0  0.61  1.0

data_CaTl2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   9.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTl2Cl
_chemical_formula_sum   'Ca2 Tl4 Cl2'
_cell_volume   246.87
_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  0.27  0.5  0.19  1.0
  Tl  Tl1  2  0.0  0.0  0.74  1.0
  Tl  Tl2  2  0.27  0.5  0.29  1.0
  Cl  Cl3  2  0.0  0.0  0.61  1.0

Ca Tl Tl Cl
Ca Tl Tl Cl 0 1 o o o 2 3 o o o 