data_Ca2OsSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   4.94
_cell_angle_alpha   106.65
_cell_angle_beta   106.65
_cell_angle_gamma   32.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2OsSe
_chemical_formula_sum   'Ca2 Os1 Se1'
_cell_volume   89.61
_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  0.13  0.0  0.22  1.0
  Ca  Ca1  1  0.52  0.0  0.27  1.0
  Os  Os2  1  0.51  0.0  0.39  1.0
  Se  Se3  1  0.75  0.0  0.19  1.0

data_Ca2OsSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   4.94
_cell_length_c   5.95
_cell_angle_alpha   106.65
_cell_angle_beta   106.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2OsSe
_chemical_formula_sum   'Ca2 Os1 Se1'
_cell_volume   89.61
_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  0.13  1.0
  Ca  Ca1  1  0.0  0.27  0.52  1.0
  Os  Os2  1  0.0  0.39  0.51  1.0
  Se  Se3  1  0.0  0.19  0.75  1.0

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