data_CaTl2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.47
_cell_length_b   7.47
_cell_length_c   7.47
_cell_angle_alpha   154.83
_cell_angle_beta   144.5
_cell_angle_gamma   44.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTl2Os
_chemical_formula_sum   'Ca1 Tl2 Os1'
_cell_volume   102.67
_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
  Tl  Tl2  1  0.0  0.0  0.92  1.0
  Tl  Tl3  1  0.0  0.28  0.43  1.0
  Os  Os1  1  0.63  0.0  0.5  1.0

data_CaTl2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.55
_cell_length_c   7.47
_cell_angle_alpha   107.75
_cell_angle_beta   102.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTl2Os
_chemical_formula_sum   'Ca1 Tl2 Os1'
_cell_volume   102.67
_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
  Tl  Tl1  1  0.0  0.92  0.92  1.0
  Tl  Tl2  1  0.72  0.15  0.15  1.0
  Os  Os3  1  0.0  0.5  0.87  1.0

Ca Tl Tl Os