data_Ca5Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   8.92
_cell_length_c   8.92
_cell_angle_alpha   26.73
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Se
_chemical_formula_sum   'Ca5 Se1'
_cell_volume   217.93
_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  0.41  1.0
  Ca  Ca1  1  0.0  0.0  0.82  1.0
  Ca  Ca2  1  0.0  0.0  0.19  1.0
  Ca  Ca3  1  0.04  0.0  0.73  1.0
  Ca  Ca4  1  0.04  0.0  0.05  1.0
  Se  Se5  1  0.04  0.0  0.09  1.0

data_Ca5Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.12
_cell_length_b   6.09
_cell_length_c   8.92
_cell_angle_alpha   90.0
_cell_angle_beta   103.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Se
_chemical_formula_sum   'Ca5 Se1'
_cell_volume   217.93
_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  0.18  0.0  0.18  1.0
  Ca  Ca1  1  0.27  0.04  0.27  1.0
  Ca  Ca2  1  0.59  0.0  0.59  1.0
  Ca  Ca3  1  0.81  0.0  0.81  1.0
  Ca  Ca4  1  0.95  0.04  0.95  1.0
  Se  Se5  1  0.91  0.04  0.91  1.0

Ca Ca Ca Ca Ca Se
Ca Ca Ca Ca Ca Se 0 2 o o o 1 3 o o o 2 5 o o o 4 5 o o o 