data_CaLa2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81
_cell_length_b   8.0
_cell_length_c   8.0
_cell_angle_alpha   33.67
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Os
_chemical_formula_sum   'Ca1 La2 Os1'
_cell_volume   135.19
_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  0.91  1.0
  La  La1  1  0.9  0.0  0.98  1.0
  La  La2  1  0.0  0.0  0.93  1.0
  Os  Os3  1  0.9  0.0  0.41  1.0

data_CaLa2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   4.63
_cell_length_c   8.0
_cell_angle_alpha   106.83
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Os
_chemical_formula_sum   'Ca1 La2 Os1'
_cell_volume   135.19
_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  0.91  0.91  1.0
  La  La1  1  0.0  0.93  0.93  1.0
  La  La2  1  0.1  0.98  0.98  1.0
  Os  Os3  1  0.1  0.41  0.41  1.0

Ca La La Os
Ca La La Os 0 2 o o o 0 3 - o + 0 3 - o o 1 2 + o o 1 3 o o + 1 3 o o o 2 3 - o + 2 3 - o o 3 3 + o o 