data_ZrTe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   6.58
_cell_angle_alpha   95.32
_cell_angle_beta   95.32
_cell_angle_gamma   44.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTe2As
_chemical_formula_sum   'Zr1 Te2 As1'
_cell_volume   115.28
_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
  Zr  Zr3  1  0.18  0.0  0.88  1.0
  Te  Te1  1  0.45  0.0  0.13  1.0
  Te  Te2  1  0.24  0.0  0.09  1.0
  As  As0  1  0.46  0.0  0.27  1.0

data_ZrTe2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   5.03
_cell_length_c   6.58
_cell_angle_alpha   95.32
_cell_angle_beta   90.0
_cell_angle_gamma   112.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTe2As
_chemical_formula_sum   'Zr1 Te2 As1'
_cell_volume   115.28
_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
  Zr  Zr0  1  0.0  0.82  0.12  1.0
  Te  Te1  1  0.0  0.55  0.87  1.0
  Te  Te2  1  0.0  0.76  0.91  1.0
  As  As3  1  0.0  0.54  0.73  1.0

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