data_Ca2TeOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   3.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TeOs
_chemical_formula_sum   'Ca2 Te1 Os1'
_cell_volume   93.2
_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  0.68  0.74  0.99  1.0
  Ca  Ca1  1  0.68  0.26  0.99  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.36  0.0  0.0  1.0

data_Ca2TeOs
_symmetry_space_group_name_H-M   Pmm2
_cell_length_a   3.98
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   25
_chemical_formula_structural   Ca2TeOs
_chemical_formula_sum   'Ca2 Te1 Os1'
_cell_volume   93.26
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  '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  2  0.0  0.26  0.32  1.0
  Te  Te1  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.0  0.0  0.64  1.0

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