data_CaOs2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   7.57
_cell_angle_alpha   104.09
_cell_angle_beta   104.09
_cell_angle_gamma   59.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaOs2Br
_chemical_formula_sum   'Ca1 Os2 Br1'
_cell_volume   103.26
_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  Ca1  1  0.73  0.0  0.63  1.0
  Os  Os2  1  0.97  0.0  0.36  1.0
  Os  Os3  1  0.25  0.0  0.79  1.0
  Br  Br0  1  0.41  0.0  0.39  1.0

data_CaOs2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.02
_cell_length_b   4.06
_cell_length_c   7.57
_cell_angle_alpha   104.09
_cell_angle_beta   90.0
_cell_angle_gamma   119.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaOs2Br
_chemical_formula_sum   'Ca1 Os2 Br1'
_cell_volume   103.26
_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  0.27  0.37  1.0
  Os  Os1  1  0.0  0.03  0.64  1.0
  Os  Os2  1  0.0  0.75  0.21  1.0
  Br  Br3  1  0.0  0.59  0.61  1.0

Ca Os Os Br