data_Ca2OsBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73
_cell_length_b   3.73
_cell_length_c   8.5
_cell_angle_alpha   101.72
_cell_angle_beta   101.72
_cell_angle_gamma   58.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2OsBr
_chemical_formula_sum   'Ca2 Os1 Br1'
_cell_volume   98.5
_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  0.13  0.0  0.04  1.0
  Ca  Ca2  1  0.39  0.0  0.23  1.0
  Os  Os3  1  0.26  0.0  0.14  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Ca2OsBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   3.73
_cell_length_c   8.5
_cell_angle_alpha   101.72
_cell_angle_beta   90.0
_cell_angle_gamma   119.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2OsBr
_chemical_formula_sum   'Ca2 Os1 Br1'
_cell_volume   98.5
_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  0.61  0.77  1.0
  Ca  Ca1  1  0.0  0.87  0.96  1.0
  Os  Os2  1  0.0  0.74  0.86  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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