data_CaTa2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   149.05
_cell_angle_beta   129.48
_cell_angle_gamma   60.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTa2Os
_chemical_formula_sum   'Ca1 Ta2 Os1'
_cell_volume   79.16
_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  Ta2  1  0.56  0.0  0.91  1.0
  Ta  Ta3  1  0.0  0.5  0.15  1.0
  Os  Os1  1  0.0  0.0  0.06  1.0

data_CaTa2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   5.0
_cell_length_c   5.86
_cell_angle_alpha   115.26
_cell_angle_beta   105.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTa2Os
_chemical_formula_sum   'Ca1 Ta2 Os1'
_cell_volume   79.16
_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  0.91  0.35  1.0
  Ta  Ta2  1  0.5  0.65  0.65  1.0
  Os  Os3  1  0.0  0.06  0.06  1.0

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