data_CaLaTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.76
_cell_length_b   7.76
_cell_length_c   7.76
_cell_angle_alpha   151.92
_cell_angle_beta   151.92
_cell_angle_gamma   40.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaTl
_chemical_formula_sum   'Ca1 La1 Tl1'
_cell_volume   103.19
_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  0.35  1.0
  La  La1  1  0.0  0.0  0.54  1.0
  Tl  Tl2  1  0.0  0.0  0.68  1.0

data_CaLaTl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   7.76
_cell_angle_alpha   90.0
_cell_angle_beta   110.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaLaTl
_chemical_formula_sum   'Ca2 La2 Tl2'
_cell_volume   206.38
_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  0.35  0.0  0.35  1.0
  La  La1  2  0.04  0.5  0.54  1.0
  Tl  Tl2  2  0.18  0.5  0.68  1.0

Ca La Tl
Ca La Tl 0 1 o o o 1 2 o o o 