data_ZrReAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   5.76
_cell_angle_alpha   109.62
_cell_angle_beta   109.62
_cell_angle_gamma   58.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrReAs2
_chemical_formula_sum   'Zr1 Re1 As2'
_cell_volume   72.8
_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  0.0  0.0  0.0  1.0
  Re  Re2  1  0.38  0.0  0.66  1.0
  As  As0  1  0.08  0.0  0.77  1.0
  As  As1  1  0.68  0.0  0.54  1.0

data_ZrReAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   4.0
_cell_length_c   5.76
_cell_angle_alpha   109.62
_cell_angle_beta   90.0
_cell_angle_gamma   119.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrReAs2
_chemical_formula_sum   'Zr1 Re1 As2'
_cell_volume   72.8
_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  0.0  0.0  1.0
  Re  Re1  1  0.0  0.62  0.34  1.0
  As  As2  1  0.0  0.32  0.46  1.0
  As  As3  1  0.0  0.92  0.23  1.0

Zr Re As As