data_CaCr2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   3.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCr2Se
_chemical_formula_sum   'Ca1 Cr2 Se1'
_cell_volume   67.47
_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  0.0  1.0
  Cr  Cr1  1  0.32  0.1  0.52  1.0
  Cr  Cr2  1  0.32  0.9  0.52  1.0
  Se  Se3  1  0.64  0.0  0.0  1.0

data_CaCr2Se
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.97
_cell_length_b   3.03
_cell_length_c   4.97
_cell_angle_alpha   90.0
_cell_angle_beta   115.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaCr2Se
_chemical_formula_sum   'Ca1 Cr2 Se1'
_cell_volume   67.47
_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
  Cr  Cr1  1  0.32  0.5  0.1  1.0
  Cr  Cr2  1  0.32  0.5  0.9  1.0
  Se  Se3  1  0.64  0.0  0.0  1.0

Ca Cr Cr Se
Ca Cr Cr Se 0 3 - o o 0 1 o o - 0 1 o o o 1 2 o - o 2 3 o + + 2 3 o + o 