data_CrSi2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   3.18
_cell_angle_alpha   106.46
_cell_angle_beta   106.46
_cell_angle_gamma   118.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrSi2As
_chemical_formula_sum   'Cr1 Si2 As1'
_cell_volume   57.9
_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
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.39  0.15  0.32  1.0
  Si  Si3  1  0.39  0.85  0.32  1.0
  As  As0  1  0.55  0.0  0.0  1.0

data_CrSi2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.25
_cell_length_c   5.0
_cell_angle_alpha   113.5
_cell_angle_beta   106.46
_cell_angle_gamma   94.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrSi2As
_chemical_formula_sum   'Cr1 Si2 As1'
_cell_volume   57.9
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.17  0.85  0.24  1.0
  Si  Si2  1  0.47  0.15  0.54  1.0
  As  As3  1  -0.0  0.0  0.55  1.0

Cr Si Si As
Cr Si Si As 0 1 o o o 1 3 o o o 1 2 o - o 2 3 o + o 2 3 o + + 