data_CaCuTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   4.15
_cell_angle_alpha   98.6
_cell_angle_beta   98.6
_cell_angle_gamma   100.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCuTe2
_chemical_formula_sum   'Ca1 Cu1 Te2'
_cell_volume   105.68
_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
  Cu  Cu1  1  0.31  0.0  0.0  1.0
  Te  Te2  1  0.17  0.98  0.02  1.0
  Te  Te3  1  0.17  0.02  0.02  1.0

data_CaCuTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   100.21
_cell_angle_beta   98.6
_cell_angle_gamma   98.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCuTe2
_chemical_formula_sum   'Ca1 Cu1 Te2'
_cell_volume   105.68
_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
  Cu  Cu1  1  0.0  0.31  0.0  1.0
  Te  Te2  1  0.02  0.17  0.02  1.0
  Te  Te3  1  0.02  0.17  0.98  1.0

Ca Cu Te Te
Ca Cu Te Te 0 2 o - o 0 3 o o o 1 2 o - o 1 3 o o o 2 3 o + o 