data_CaTeOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   2.92
_cell_angle_alpha   104.36
_cell_angle_beta   104.36
_cell_angle_gamma   121.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTeOs2
_chemical_formula_sum   'Ca1 Te1 Os2'
_cell_volume   74.96
_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  Te3  1  0.89  0.0  0.0  1.0
  Os  Os1  1  0.45  0.58  0.0  1.0
  Os  Os2  1  0.45  0.42  0.0  1.0

data_CaTeOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   4.98
_cell_length_c   5.91
_cell_angle_alpha   114.9
_cell_angle_beta   104.23
_cell_angle_gamma   90.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTeOs2
_chemical_formula_sum   'Ca1 Te1 Os2'
_cell_volume   74.96
_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  0.0  0.11  0.11  1.0
  Os  Os2  1  0.42  0.55  0.98  1.0
  Os  Os3  1  0.58  0.55  0.13  1.0

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