data_CaCr2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   5.76
_cell_angle_alpha   147.51
_cell_angle_beta   136.64
_cell_angle_gamma   55.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCr2Se
_chemical_formula_sum   'Ca1 Cr2 Se1'
_cell_volume   69.91
_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  0.0  0.13  0.33  1.0
  Cr  Cr2  1  0.61  0.0  0.77  1.0
  Se  Se3  1  0.0  0.0  0.1  1.0

data_CaCr2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.25
_cell_length_c   5.76
_cell_angle_alpha   111.68
_cell_angle_beta   106.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCr2Se
_chemical_formula_sum   'Ca1 Cr2 Se1'
_cell_volume   69.91
_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  0.67  0.8  0.8  1.0
  Cr  Cr2  1  0.84  0.23  0.84  1.0
  Se  Se3  1  0.9  0.9  0.9  1.0

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