data_CaTaOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.08
_cell_length_b   9.08
_cell_length_c   9.08
_cell_angle_alpha   19.47
_cell_angle_beta   19.47
_cell_angle_gamma   19.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaOs2
_chemical_formula_sum   'Ca1 Ta1 Os2'
_cell_volume   72.85
_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  0.0  0.0  0.36  1.0
  Os  Os1  1  0.0  0.0  0.29  1.0
  Os  Os2  1  0.0  0.0  0.44  1.0

data_CaTaOs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.32
_cell_length_b   3.07
_cell_length_c   9.08
_cell_angle_alpha   90.0
_cell_angle_beta   101.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTaOs2
_chemical_formula_sum   'Ca2 Ta2 Os4'
_cell_volume   145.71
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ta  Ta1  2  0.0  0.0  0.64  1.0
  Os  Os2  2  0.0  0.0  0.56  1.0
  Os  Os3  2  0.0  0.0  0.71  1.0

Ca Ta Os Os