data_CaTe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53
_cell_length_b   3.53
_cell_length_c   8.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTe2Ir
_chemical_formula_sum   'Ca1 Te2 Ir1'
_cell_volume   109.97
_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  0.66  1.0
  Te  Te2  1  0.0  0.0  0.93  1.0
  Te  Te3  1  0.76  0.76  0.63  1.0
  Ir  Ir1  1  0.76  0.76  0.9  1.0

data_CaTe2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   8.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTe2Ir
_chemical_formula_sum   'Ca2 Te4 Ir2'
_cell_volume   219.93
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.66  1.0
  Te  Te1  2  0.0  0.0  0.93  1.0
  Te  Te2  2  0.26  0.5  0.63  1.0
  Ir  Ir3  2  0.26  0.5  0.9  1.0

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