data_NaCa2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   4.23
_cell_angle_alpha   90.78
_cell_angle_beta   90.78
_cell_angle_gamma   90.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa2As
_chemical_formula_sum   'Na1 Ca2 As1'
_cell_volume   106.52
_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
  Na  Na3  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.73  0.22  0.11  1.0
  Ca  Ca2  1  0.73  0.78  0.11  1.0
  As  As0  1  0.53  0.0  0.0  1.0

data_NaCa2As
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.23
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NaCa2As
_chemical_formula_sum   'Na1 Ca2 As1'
_cell_volume   106.53
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  2  0.11  0.22  0.73  1.0
  As  As2  1  0.0  0.0  0.53  1.0

Na Ca Ca As