data_CaNb2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   5.08
_cell_angle_alpha   102.13
_cell_angle_beta   102.13
_cell_angle_gamma   36.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2Te
_chemical_formula_sum   'Ca1 Nb2 Te1'
_cell_volume   90.14
_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
  Nb  Nb1  1  0.7  0.0  0.42  1.0
  Nb  Nb2  1  0.68  0.0  0.54  1.0
  Te  Te3  1  0.69  0.0  0.48  1.0

data_CaNb2Te
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   5.08
_cell_length_c   5.53
_cell_angle_alpha   102.13
_cell_angle_beta   108.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2Te
_chemical_formula_sum   'Ca1 Nb2 Te1'
_cell_volume   90.14
_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
  Nb  Nb1  1  0.0  0.42  0.7  1.0
  Nb  Nb2  1  0.0  0.54  0.68  1.0
  Te  Te3  1  0.0  0.48  0.69  1.0

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