data_CaTlOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   121.54
_cell_angle_beta   121.54
_cell_angle_gamma   87.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlOs2
_chemical_formula_sum   'Ca1 Tl1 Os2'
_cell_volume   74.71
_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  Tl3  1  0.0  0.33  0.72  1.0
  Os  Os1  1  0.33  0.0  0.72  1.0
  Os  Os2  1  0.0  0.0  0.45  1.0

data_CaTlOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   4.77
_cell_angle_alpha   119.23
_cell_angle_beta   119.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlOs2
_chemical_formula_sum   'Ca1 Tl1 Os2'
_cell_volume   74.71
_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  0.6  0.33  0.6  1.0
  Os  Os2  1  0.28  0.0  0.6  1.0
  Os  Os3  1  0.55  0.0  0.55  1.0

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