data_ZrIn2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   133.98
_cell_angle_beta   133.98
_cell_angle_gamma   67.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrIn2As
_chemical_formula_sum   'Zr1 In2 As1'
_cell_volume   87.72
_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  0.17  0.32  1.0
  In  In1  1  0.17  0.0  0.32  1.0
  In  In2  1  0.0  0.0  0.64  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_ZrIn2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   5.56
_cell_angle_alpha   113.01
_cell_angle_beta   113.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrIn2As
_chemical_formula_sum   'Zr1 In2 As1'
_cell_volume   87.72
_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  0.86  0.17  0.86  1.0
  In  In1  1  0.36  0.0  0.36  1.0
  In  In2  1  0.68  0.0  0.86  1.0
  As  As3  1  0.0  0.0  0.0  1.0

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