data_CaOsBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.75
_cell_length_b   8.75
_cell_length_c   3.89
_cell_angle_alpha   102.58
_cell_angle_beta   102.58
_cell_angle_gamma   21.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaOsBr2
_chemical_formula_sum   'Ca1 Os1 Br2'
_cell_volume   108.35
_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  0.21  0.0  0.22  1.0
  Os  Os3  1  0.04  0.0  0.63  1.0
  Br  Br0  1  0.91  0.0  0.78  1.0
  Br  Br1  1  0.64  0.0  0.85  1.0

data_CaOsBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   3.89
_cell_length_c   8.75
_cell_angle_alpha   102.58
_cell_angle_beta   100.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaOsBr2
_chemical_formula_sum   'Ca1 Os1 Br2'
_cell_volume   108.35
_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  0.22  0.21  1.0
  Os  Os1  1  0.0  0.63  0.04  1.0
  Br  Br2  1  0.0  0.78  0.91  1.0
  Br  Br3  1  0.0  0.85  0.64  1.0

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