data_CaTlGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   4.94
_cell_angle_alpha   111.15
_cell_angle_beta   111.15
_cell_angle_gamma   38.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlGe2
_chemical_formula_sum   'Ca1 Tl1 Ge2'
_cell_volume   99.21
_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  0.6  0.0  0.56  1.0
  Tl  Tl3  1  0.52  0.0  0.18  1.0
  Ge  Ge1  1  0.37  0.0  0.09  1.0
  Ge  Ge2  1  0.38  0.0  0.02  1.0

data_CaTlGe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   4.94
_cell_length_c   5.9
_cell_angle_alpha   111.15
_cell_angle_beta   109.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlGe2
_chemical_formula_sum   'Ca1 Tl1 Ge2'
_cell_volume   99.21
_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  0.56  0.6  1.0
  Tl  Tl1  1  0.0  0.18  0.52  1.0
  Ge  Ge2  1  0.0  0.02  0.38  1.0
  Ge  Ge3  1  0.0  0.09  0.37  1.0

Ca Tl Ge Ge
Ca Tl Ge Ge 0 1 o o o 1 3 o o o 1 2 o o o 2 3 o o o 