data_Ca2BTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79
_cell_length_b   3.75
_cell_length_c   6.86
_cell_angle_alpha   90.0
_cell_angle_beta   94.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BTe
_chemical_formula_sum   'Ca2 B1 Te1'
_cell_volume   97.21
_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  Ca1  1  0.59  0.87  0.55  1.0
  Ca  Ca2  1  0.62  0.87  0.28  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.71  0.0  0.42  1.0

data_Ca2BTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   3.79
_cell_length_c   6.86
_cell_angle_alpha   94.84
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BTe
_chemical_formula_sum   'Ca2 B1 Te1'
_cell_volume   97.21
_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  0.13  0.38  0.72  1.0
  Ca  Ca1  1  0.13  0.41  0.45  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.0  0.29  0.58  1.0

Ca Ca B Te