data_Ca2YAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.21
_cell_length_b   10.21
_cell_length_c   10.21
_cell_angle_alpha   22.9
_cell_angle_beta   22.9
_cell_angle_gamma   22.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YAs
_chemical_formula_sum   'Ca2 Y1 As1'
_cell_volume   141.4
_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  0.0  0.99  1.0
  Ca  Ca2  1  0.0  0.0  0.44  1.0
  Y  Y3  1  0.0  0.0  0.73  1.0
  As  As0  1  0.0  0.0  0.36  1.0

data_Ca2YAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.02
_cell_length_b   4.05
_cell_length_c   10.21
_cell_angle_alpha   90.0
_cell_angle_beta   103.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2YAs
_chemical_formula_sum   'Ca4 Y2 As2'
_cell_volume   282.8
_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  2  -0.0  0.0  0.01  1.0
  Ca  Ca1  2  0.0  0.0  0.56  1.0
  Y  Y2  2  -0.0  0.0  0.27  1.0
  As  As3  2  0.0  0.0  0.64  1.0

Ca Ca Y As
Ca Ca Y As 0 2 o o o 1 3 o o o 1 2 o o o 