data_Ca2Nb2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.16
_cell_length_b   9.16
_cell_length_c   9.16
_cell_angle_alpha   157.11
_cell_angle_beta   157.11
_cell_angle_gamma   32.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Nb2Os
_chemical_formula_sum   'Ca2 Nb2 Os1'
_cell_volume   116.09
_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  0.32  1.0
  Ca  Ca1  1  0.0  0.0  0.25  1.0
  Nb  Nb2  1  0.0  0.82  0.39  1.0
  Nb  Nb3  1  0.82  0.0  0.39  1.0
  Os  Os4  1  0.0  0.0  0.0  1.0

data_Ca2Nb2Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   9.16
_cell_angle_alpha   90.0
_cell_angle_beta   106.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2Nb2Os
_chemical_formula_sum   'Ca4 Nb4 Os2'
_cell_volume   232.18
_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  0.25  0.0  0.25  1.0
  Ca  Ca1  2  0.32  0.0  0.32  1.0
  Nb  Nb2  4  0.49  0.09  0.58  1.0
  Os  Os3  2  0.0  0.0  0.0  1.0

Ca Ca Nb Nb Os
Ca Ca Nb Nb Os 0 1 o o o 1 4 o o o 2 3 - + o 