data_CaTe2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.13
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   106.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTe2Os
_chemical_formula_sum   'Ca1 Te2 Os1'
_cell_volume   104.92
_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
  Te  Te2  1  0.87  0.07  0.55  1.0
  Te  Te3  1  0.42  0.07  0.66  1.0
  Os  Os1  1  0.65  0.0  0.61  1.0

data_CaTe2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.13
_cell_length_b   4.87
_cell_length_c   5.45
_cell_angle_alpha   106.78
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTe2Os
_chemical_formula_sum   'Ca1 Te2 Os1'
_cell_volume   104.92
_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
  Te  Te1  1  0.93  0.13  0.45  1.0
  Te  Te2  1  0.93  0.58  0.34  1.0
  Os  Os3  1  0.0  0.35  0.39  1.0

Ca Te Te Os