data_CaZr2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35
_cell_length_b   3.35
_cell_length_c   8.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2Se
_chemical_formula_sum   'Ca1 Zr2 Se1'
_cell_volume   100.13
_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
  Zr  Zr2  1  0.33  0.0  0.1  1.0
  Zr  Zr3  1  0.33  0.0  0.85  1.0
  Se  Se1  1  0.0  0.0  0.48  1.0

data_CaZr2Se
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.35
_cell_length_b   3.35
_cell_length_c   8.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaZr2Se
_chemical_formula_sum   'Ca1 Zr2 Se1'
_cell_volume   100.18
_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
  Zr  Zr1  1  0.33  0.0  0.1  1.0
  Zr  Zr2  1  0.33  0.0  0.85  1.0
  Se  Se3  1  0.0  0.0  0.48  1.0

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