data_CaCo2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.03
_cell_length_b   9.03
_cell_length_c   9.03
_cell_angle_alpha   17.77
_cell_angle_beta   17.77
_cell_angle_gamma   17.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCo2Os
_chemical_formula_sum   'Ca1 Co2 Os1'
_cell_volume   59.94
_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
  Co  Co1  1  0.0  0.0  0.44  1.0
  Co  Co2  1  0.0  0.0  0.22  1.0
  Os  Os3  1  0.0  0.0  0.33  1.0

data_CaCo2Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.83
_cell_length_b   2.79
_cell_length_c   9.03
_cell_angle_alpha   90.0
_cell_angle_beta   100.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaCo2Os
_chemical_formula_sum   'Ca2 Co4 Os2'
_cell_volume   119.88
_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
  Co  Co1  2  0.0  0.0  0.56  1.0
  Co  Co2  2  0.0  0.0  0.78  1.0
  Os  Os3  2  0.0  0.0  0.67  1.0

Ca Co Co Os
Ca Co Co Os 0 2 o o o 1 3 o o o 2 3 o o o 