data_Ca2TeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   5.97
_cell_angle_alpha   137.54
_cell_angle_beta   137.54
_cell_angle_gamma   61.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TeIr
_chemical_formula_sum   'Ca2 Te1 Ir1'
_cell_volume   95.78
_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  0.16  0.56  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.0  0.0  0.13  1.0
  Ir  Ir2  1  0.16  0.0  0.56  1.0

data_Ca2TeIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   5.97
_cell_angle_alpha   111.23
_cell_angle_beta   111.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TeIr
_chemical_formula_sum   'Ca2 Te1 Ir1'
_cell_volume   95.78
_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
  Ca  Ca1  1  0.4  0.56  0.4  1.0
  Te  Te2  1  0.13  0.13  0.13  1.0
  Ir  Ir3  1  0.56  0.4  0.4  1.0

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