data_CaAs2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98
_cell_length_b   4.02
_cell_length_c   6.38
_cell_angle_alpha   90.0
_cell_angle_beta   95.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAs2Pb
_chemical_formula_sum   'Ca1 As2 Pb1'
_cell_volume   101.52
_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
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.41  0.01  0.06  1.0
  As  As1  1  0.91  0.01  0.29  1.0
  Pb  Pb3  1  0.67  0.0  0.17  1.0

data_CaAs2Pb
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.98
_cell_length_b   4.02
_cell_length_c   6.38
_cell_angle_alpha   90.0
_cell_angle_beta   95.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaAs2Pb
_chemical_formula_sum   'Ca1 As2 Pb1'
_cell_volume   101.52
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  As  As1  1  0.41  0.0  0.06  1.0
  As  As2  1  0.91  0.0  0.29  1.0
  Pb  Pb3  1  0.67  0.0  0.17  1.0

Ca As As Pb
Ca As As Pb 0 3 - o o 0 2 - o o 0 1 o o o 1 3 o o o 2 3 o o o 