data_Ca2PW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   133.51
_cell_angle_beta   133.51
_cell_angle_gamma   67.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2PW
_chemical_formula_sum   'Ca2 P1 W1'
_cell_volume   83.46
_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  Ca0  1  0.0  0.0  0.52  1.0
  Ca  Ca1  1  0.0  0.15  0.26  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.15  0.0  0.26  1.0

data_Ca2PW
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   5.44
_cell_angle_alpha   113.25
_cell_angle_beta   113.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2PW
_chemical_formula_sum   'Ca2 P1 W1'
_cell_volume   83.46
_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  Ca0  1  0.48  0.0  0.48  1.0
  Ca  Ca1  1  0.89  0.15  0.89  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.74  0.0  0.89  1.0

Ca Ca P W
Ca Ca P W 0 1 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 