data_Ca2TlBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03
_cell_length_b   4.03
_cell_length_c   7.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TlBi
_chemical_formula_sum   'Ca2 Tl1 Bi1'
_cell_volume   121.47
_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  Ca1  1  0.8  0.0  0.57  1.0
  Ca  Ca2  1  0.8  0.0  0.91  1.0
  Tl  Tl3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.74  1.0

data_Ca2TlBi
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.03
_cell_length_b   4.03
_cell_length_c   7.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ca2TlBi
_chemical_formula_sum   'Ca2 Tl1 Bi1'
_cell_volume   121.54
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.8  0.0  0.57  1.0
  Ca  Ca1  1  0.8  0.0  0.91  1.0
  Tl  Tl2  1  0.0  0.0  0.0  1.0
  Bi  Bi3  1  0.0  0.0  0.74  1.0

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