data_ZrSn2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   139.03
_cell_angle_beta   139.03
_cell_angle_gamma   59.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSn2As
_chemical_formula_sum   'Zr1 Sn2 As1'
_cell_volume   90.91
_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  0.19  1.0
  Sn  Sn1  1  0.09  0.0  0.6  1.0
  Sn  Sn2  1  0.0  0.09  0.6  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_ZrSn2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.92
_cell_length_b   5.92
_cell_length_c   5.98
_cell_angle_alpha   90.0
_cell_angle_beta   119.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrSn2As
_chemical_formula_sum   'Zr2 Sn4 As2'
_cell_volume   181.83
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.81  1.0
  Sn  Sn1  4  0.05  0.05  0.49  1.0
  As  As2  2  0.0  0.0  0.0  1.0

Zr Sn Sn As
Zr Sn Sn As 0 3 o o o 1 2 o o o 