data_CaTa2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   10.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTa2Tl
_chemical_formula_sum   'Ca1 Ta2 Tl1'
_cell_volume   88.19
_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  0.0  1.0
  Ta  Ta1  1  0.85  0.0  0.76  1.0
  Ta  Ta2  1  0.85  0.0  0.55  1.0
  Tl  Tl3  1  0.0  0.0  0.15  1.0

data_CaTa2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   10.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTa2Tl
_chemical_formula_sum   'Ca1 Ta2 Tl1'
_cell_volume   88.19
_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  0.0  1.0
  Ta  Ta1  1  0.85  0.0  0.55  1.0
  Ta  Ta2  1  0.85  0.0  0.76  1.0
  Tl  Tl3  1  0.0  0.0  0.15  1.0

Ca Ta Ta Tl
Ca Ta Ta Tl 0 3 o o o 0 1 - o - 1 2 o o o 