data_CaZr2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35
_cell_length_b   3.35
_cell_length_c   9.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2As
_chemical_formula_sum   'Ca1 Zr2 As1'
_cell_volume   100.07
_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  Ca1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.02  0.0  0.89  1.0
  Zr  Zr3  1  0.02  0.0  0.38  1.0
  As  As0  1  0.0  0.0  0.63  1.0

data_CaZr2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.34
_cell_length_b   4.05
_cell_length_c   9.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaZr2As
_chemical_formula_sum   'Ca2 Zr4 As2'
_cell_volume   200.14
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Zr  Zr1  2  0.01  0.0  0.38  1.0
  Zr  Zr2  2  0.01  0.0  0.89  1.0
  As  As3  2  0.0  0.0  0.63  1.0

Ca Zr Zr As
Ca Zr Zr As 0 1 o o - 1 3 o o o 2 3 o o o 