data_CaTePt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   134.99
_cell_angle_beta   134.99
_cell_angle_gamma   65.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTePt2
_chemical_formula_sum   'Ca1 Te1 Pt2'
_cell_volume   80.48
_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  Te3  1  0.0  0.09  0.3  1.0
  Pt  Pt1  1  0.09  0.0  0.3  1.0
  Pt  Pt2  1  0.0  0.0  0.6  1.0

data_CaTePt2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   5.47
_cell_angle_alpha   112.51
_cell_angle_beta   112.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTePt2
_chemical_formula_sum   'Ca1 Te1 Pt2'
_cell_volume   80.48
_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  0.79  0.09  0.79  1.0
  Pt  Pt2  1  0.4  0.0  0.4  1.0
  Pt  Pt3  1  0.7  0.0  0.79  1.0

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