data_Ca2TeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   8.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TeCl
_chemical_formula_sum   'Ca2 Te1 Cl1'
_cell_volume   124.5
_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  0.25  0.0  0.14  1.0
  Ca  Ca1  1  0.25  0.0  0.07  1.0
  Te  Te3  1  0.0  0.0  0.11  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_Ca2TeCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   8.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TeCl
_chemical_formula_sum   'Ca2 Te1 Cl1'
_cell_volume   124.5
_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  0.25  0.0  0.07  1.0
  Ca  Ca1  1  0.25  0.0  0.14  1.0
  Te  Te2  1  0.0  0.0  0.11  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ca Ca Te Cl
Ca Ca Te Cl 0 1 o o o 0 2 o o o 1 2 o o o 2 3 o o o 