data_Ca3Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   5.76
_cell_angle_alpha   120.74
_cell_angle_beta   120.74
_cell_angle_gamma   88.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Tl
_chemical_formula_sum   'Ca3 Tl1'
_cell_volume   133.51
_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  0.85  0.06  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Ca  Ca2  1  0.85  0.0  0.06  1.0
  Tl  Tl3  1  0.0  0.0  0.12  1.0

data_Ca3Tl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.05
_cell_length_b   8.05
_cell_length_c   5.76
_cell_angle_alpha   90.0
_cell_angle_beta   134.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca3Tl
_chemical_formula_sum   'Ca6 Tl2'
_cell_volume   267.02
_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  4  0.36  0.42  0.79  1.0
  Ca  Ca1  2  0.0  0.0  0.0  1.0
  Tl  Tl2  2  0.38  0.5  0.88  1.0

Ca Ca Ca Tl
Ca Ca Ca Tl 0 3 o + o 1 3 o o o 2 3 + o o 