data_ZrGaAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   139.68
_cell_angle_beta   139.68
_cell_angle_gamma   58.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGaAs2
_chemical_formula_sum   'Zr1 Ga1 As2'
_cell_volume   76.11
_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  0.96  0.0  0.48  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.96  1.0
  As  As1  1  0.0  0.96  0.48  1.0

data_ZrGaAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   3.92
_cell_length_c   5.68
_cell_angle_alpha   110.16
_cell_angle_beta   110.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGaAs2
_chemical_formula_sum   'Zr1 Ga1 As2'
_cell_volume   76.11
_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  0.52  0.0  0.48  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.04  0.0  0.04  1.0
  As  As3  1  0.48  0.96  0.48  1.0

Zr Ga As As