data_Zr2ScAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   141.01
_cell_angle_beta   133.26
_cell_angle_gamma   62.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ScAs
_chemical_formula_sum   'Zr2 Sc1 As1'
_cell_volume   83.46
_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  0.9  0.0  0.61  1.0
  Zr  Zr3  1  0.0  0.26  0.26  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.87  1.0

data_Zr2ScAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.8
_cell_length_b   4.51
_cell_length_c   5.69
_cell_angle_alpha   113.37
_cell_angle_beta   109.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ScAs
_chemical_formula_sum   'Zr2 Sc1 As1'
_cell_volume   83.46
_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  0.61  0.71  1.0
  Zr  Zr1  1  0.74  0.0  0.0  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.0  0.87  0.87  1.0

Zr Zr Sc As
Zr Zr Sc As 0 3 + o o 1 2 o o o 2 3 o o - 