data_Zr2TeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51
_cell_length_b   4.02
_cell_length_c   6.41
_cell_angle_alpha   90.0
_cell_angle_beta   95.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TeCl
_chemical_formula_sum   'Zr2 Te1 Cl1'
_cell_volume   90.19
_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
  Zr  Zr2  1  0.72  0.01  0.79  1.0
  Zr  Zr3  1  0.2  0.01  0.6  1.0
  Te  Te1  1  0.46  0.0  0.19  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Zr2TeCl
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.51
_cell_length_b   4.02
_cell_length_c   6.41
_cell_angle_alpha   90.0
_cell_angle_beta   95.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Zr2TeCl
_chemical_formula_sum   'Zr2 Te1 Cl1'
_cell_volume   90.19
_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
  Zr  Zr0  1  0.2  0.0  0.6  1.0
  Zr  Zr1  1  0.72  0.0  0.79  1.0
  Te  Te2  1  0.46  0.0  0.19  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Zr Zr Te Cl
Zr Zr Te Cl 0 3 + o + 0 1 + o o 0 1 o o o 2 3 o o o 2 3 + o o 