data_BeTeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03
_cell_length_b   7.03
_cell_length_c   7.03
_cell_angle_alpha   153.48
_cell_angle_beta   134.38
_cell_angle_gamma   53.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeTeCl2
_chemical_formula_sum   'Be1 Te1 Cl2'
_cell_volume   110.12
_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
  Be  Be0  1  0.0  0.0  0.99  1.0
  Te  Te3  1  0.0  0.72  0.68  1.0
  Cl  Cl1  1  0.0  0.72  0.02  1.0
  Cl  Cl2  1  0.0  0.0  0.13  1.0

data_BeTeCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   5.45
_cell_length_c   7.03
_cell_angle_alpha   112.81
_cell_angle_beta   103.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeTeCl2
_chemical_formula_sum   'Be1 Te1 Cl2'
_cell_volume   110.12
_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
  Be  Be0  1  0.01  0.01  0.01  1.0
  Te  Te1  1  0.32  0.05  0.05  1.0
  Cl  Cl2  1  0.87  0.87  0.87  1.0
  Cl  Cl3  1  0.98  0.7  0.7  1.0

Be Te Cl Cl
Be Te Cl Cl 0 1 o - o 0 3 o o + 2 3 o + o 