data_CaLa2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.71
_cell_length_b   7.71
_cell_length_c   7.71
_cell_angle_alpha   153.48
_cell_angle_beta   141.3
_cell_angle_gamma   47.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Os
_chemical_formula_sum   'Ca1 La2 Os1'
_cell_volume   127.54
_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  0.46  1.0
  La  La1  1  0.77  0.0  0.04  1.0
  La  La2  1  0.0  0.0  0.72  1.0
  Os  Os3  1  0.77  0.0  0.95  1.0

data_CaLa2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   5.11
_cell_length_c   7.71
_cell_angle_alpha   109.35
_cell_angle_beta   103.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Os
_chemical_formula_sum   'Ca1 La2 Os1'
_cell_volume   127.54
_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  0.54  0.54  0.54  1.0
  La  La1  1  0.28  0.28  0.28  1.0
  La  La2  1  0.73  0.96  0.73  1.0
  Os  Os3  1  0.82  0.05  0.82  1.0

Ca La La Os