data_Ca2SiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   127.27
_cell_angle_beta   127.27
_cell_angle_gamma   77.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2SiAs
_chemical_formula_sum   'Ca2 Si1 As1'
_cell_volume   92.49
_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
  Ca  Ca1  1  0.0  0.36  0.07  1.0
  Ca  Ca2  1  0.36  0.0  0.07  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.14  1.0

data_Ca2SiAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.68
_cell_length_b   6.68
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   128.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2SiAs
_chemical_formula_sum   'Ca4 Si2 As2'
_cell_volume   184.99
_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
  Ca  Ca0  4  0.32  0.32  0.71  1.0
  Si  Si1  2  0.0  0.0  0.0  1.0
  As  As2  2  0.0  0.0  0.14  1.0

Ca Ca Si As