data_Ca2TaTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65
_cell_length_b   6.65
_cell_length_c   6.65
_cell_angle_alpha   150.09
_cell_angle_beta   130.61
_cell_angle_gamma   58.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TaTl
_chemical_formula_sum   'Ca2 Ta1 Tl1'
_cell_volume   110.62
_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  0.3  1.0
  Ca  Ca1  1  0.72  0.0  0.12  1.0
  Ta  Ta2  1  0.0  0.0  0.09  1.0
  Tl  Tl3  1  0.0  0.78  0.66  1.0

data_Ca2TaTl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   5.56
_cell_length_c   6.65
_cell_angle_alpha   114.7
_cell_angle_beta   104.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TaTl
_chemical_formula_sum   'Ca2 Ta1 Tl1'
_cell_volume   110.62
_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  0.59  0.88  0.59  1.0
  Ca  Ca1  1  0.7  0.7  0.7  1.0
  Ta  Ta2  1  0.91  0.91  0.91  1.0
  Tl  Tl3  1  0.34  0.12  0.12  1.0

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