data_CaTaOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   5.78
_cell_angle_alpha   102.75
_cell_angle_beta   102.75
_cell_angle_gamma   37.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaOs2
_chemical_formula_sum   'Ca1 Ta1 Os2'
_cell_volume   77.55
_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
  Ta  Ta3  1  0.83  0.0  0.81  1.0
  Os  Os1  1  0.16  0.0  0.85  1.0
  Os  Os2  1  0.51  0.0  0.77  1.0

data_CaTaOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.76
_cell_length_c   5.78
_cell_angle_alpha   102.75
_cell_angle_beta   90.0
_cell_angle_gamma   108.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaOs2
_chemical_formula_sum   'Ca1 Ta1 Os2'
_cell_volume   77.55
_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
  Ta  Ta1  1  0.0  0.17  0.19  1.0
  Os  Os2  1  0.0  0.49  0.23  1.0
  Os  Os3  1  0.0  0.84  0.15  1.0

Ca Ta Os Os
Ca Ta Os Os 0 1 - o - 0 2 o o - 1 2 + o o 1 3 o o o 