data_Ca2BiTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51
_cell_length_b   6.51
_cell_length_c   5.16
_cell_angle_alpha   94.49
_cell_angle_beta   94.49
_cell_angle_gamma   35.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BiTe
_chemical_formula_sum   'Ca2 Bi1 Te1'
_cell_volume   127.28
_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  Ca1  1  0.89  0.0  0.6  1.0
  Ca  Ca2  1  0.26  0.0  0.85  1.0
  Bi  Bi0  1  0.75  0.0  0.4  1.0
  Te  Te3  1  1.0  0.0  0.01  1.0

data_Ca2BiTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.0
_cell_length_b   5.16
_cell_length_c   6.51
_cell_angle_alpha   94.49
_cell_angle_beta   107.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BiTe
_chemical_formula_sum   'Ca2 Bi1 Te1'
_cell_volume   127.28
_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  0.6  0.89  1.0
  Ca  Ca1  1  0.0  0.85  0.26  1.0
  Bi  Bi2  1  0.0  0.4  0.75  1.0
  Te  Te3  1  0.0  0.01  1.0  1.0

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