data_CaTe2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   6.23
_cell_angle_alpha   139.75
_cell_angle_beta   139.75
_cell_angle_gamma   58.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTe2Pd
_chemical_formula_sum   'Ca1 Te2 Pd1'
_cell_volume   100.01
_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  Te2  1  0.0  0.0  0.44  1.0
  Te  Te3  1  0.0  0.14  0.72  1.0
  Pd  Pd1  1  0.14  0.0  0.72  1.0

data_CaTe2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   6.23
_cell_angle_alpha   110.13
_cell_angle_beta   110.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTe2Pd
_chemical_formula_sum   'Ca1 Te2 Pd1'
_cell_volume   100.01
_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  0.42  0.14  0.42  1.0
  Te  Te2  1  0.56  0.0  0.56  1.0
  Pd  Pd3  1  0.28  0.0  0.42  1.0

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