data_CaTaOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   2.79
_cell_angle_alpha   101.6
_cell_angle_beta   101.6
_cell_angle_gamma   112.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaOs2
_chemical_formula_sum   'Ca1 Ta1 Os2'
_cell_volume   68.67
_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
  Ta  Ta3  1  0.97  0.0  0.0  1.0
  Os  Os1  1  0.98  0.23  0.3  1.0
  Os  Os2  1  0.98  0.77  0.3  1.0

data_CaTaOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   112.6
_cell_angle_beta   101.6
_cell_angle_gamma   101.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaOs2
_chemical_formula_sum   'Ca1 Ta1 Os2'
_cell_volume   68.67
_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
  Ta  Ta1  1  -0.0  0.97  0.0  1.0
  Os  Os2  1  0.3  0.98  0.23  1.0
  Os  Os3  1  0.3  0.98  0.77  1.0

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