data_CaOsBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76
_cell_length_b   6.76
_cell_length_c   6.76
_cell_angle_alpha   147.55
_cell_angle_beta   138.39
_cell_angle_gamma   53.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaOsBr2
_chemical_formula_sum   'Ca1 Os1 Br2'
_cell_volume   109.39
_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
  Os  Os3  1  0.0  0.0  0.03  1.0
  Br  Br0  1  0.89  0.0  0.31  1.0
  Br  Br1  1  0.0  0.4  0.72  1.0

data_CaOsBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   4.8
_cell_length_c   6.76
_cell_angle_alpha   110.81
_cell_angle_beta   106.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaOsBr2
_chemical_formula_sum   'Ca1 Os1 Br2'
_cell_volume   109.39
_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
  Os  Os1  1  0.97  0.97  0.97  1.0
  Br  Br2  1  0.28  0.68  0.68  1.0
  Br  Br3  1  0.58  0.69  0.58  1.0

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