data_CaNb2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79
_cell_length_b   4.51
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2Te
_chemical_formula_sum   'Ca1 Nb2 Te1'
_cell_volume   85.21
_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  0.25  0.5  1.0
  Nb  Nb2  1  0.89  0.0  0.5  1.0
  Te  Te3  1  0.89  0.25  0.0  1.0

data_CaNb2Te
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.79
_cell_length_b   4.99
_cell_length_c   4.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaNb2Te
_chemical_formula_sum   'Ca1 Nb2 Te1'
_cell_volume   85.21
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.5  0.25  1.0
  Nb  Nb2  1  0.89  0.5  0.0  1.0
  Te  Te3  1  0.89  0.0  0.25  1.0

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