data_Ca2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   6.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2As
_chemical_formula_sum   'Ca4 As2'
_cell_volume   157.38
_cell_formula_units_Z   2
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  Ca2  1  0.0  0.0  0.0  1.0
  Ca  Ca3  1  0.0  0.0  0.32  1.0
  Ca  Ca4  1  0.62  0.51  0.98  1.0
  Ca  Ca5  1  0.0  0.02  0.66  1.0
  As  As0  1  0.62  0.51  0.66  1.0
  As  As1  1  0.0  0.02  0.98  1.0

data_Ca2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   6.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2As
_chemical_formula_sum   'Ca4 As2'
_cell_volume   157.38
_cell_formula_units_Z   2
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  Ca0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.0  0.0  0.32  1.0
  Ca  Ca2  1  0.0  0.02  0.66  1.0
  Ca  Ca3  1  0.62  0.51  0.98  1.0
  As  As4  1  0.0  0.02  0.98  1.0
  As  As5  1  0.62  0.51  0.66  1.0

Ca Ca Ca Ca As As