data_CaBi2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   135.47
_cell_angle_beta   135.47
_cell_angle_gamma   64.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBi2Os
_chemical_formula_sum   'Ca1 Bi2 Os1'
_cell_volume   96.15
_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  Ca2  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.92  1.0
  Bi  Bi1  1  0.0  0.21  0.46  1.0
  Os  Os3  1  0.21  0.0  0.46  1.0

data_CaBi2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   5.83
_cell_angle_alpha   112.26
_cell_angle_beta   112.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBi2Os
_chemical_formula_sum   'Ca1 Bi2 Os1'
_cell_volume   96.15
_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
  Bi  Bi1  1  0.25  0.46  0.25  1.0
  Bi  Bi2  1  0.92  0.92  0.92  1.0
  Os  Os3  1  0.46  0.25  0.25  1.0

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