data_CaTeOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   148.93
_cell_angle_beta   130.37
_cell_angle_gamma   59.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTeOs2
_chemical_formula_sum   'Ca1 Te1 Os2'
_cell_volume   77.37
_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  0.57  1.0
  Te  Te3  1  0.56  0.0  0.75  1.0
  Os  Os1  1  0.56  0.0  0.37  1.0
  Os  Os2  1  0.0  0.0  0.48  1.0

data_CaTeOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.9
_cell_length_c   5.83
_cell_angle_alpha   114.82
_cell_angle_beta   105.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTeOs2
_chemical_formula_sum   'Ca1 Te1 Os2'
_cell_volume   77.37
_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  0.57  0.57  1.0
  Te  Te1  1  0.0  0.75  0.18  1.0
  Os  Os2  1  0.0  0.37  0.81  1.0
  Os  Os3  1  0.0  0.48  0.48  1.0

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