data_[Ca2Zr1Ti1As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.7257]
_cell_length_b [3.9050]
_cell_length_c [7.1665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2788]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca2ZrTiAs4]
_chemical_formula_sum '[Ca2 Zr1 Ti1 As4]'
_cell_volume [178.7199]
_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  0.0000  0.5000  0.5000  1.0
  Ca  Ca1  1  0.5000  0.0000  0.5000  1.0
  Zr  Zr2  1  0.0000  0.0000  0.0000  1.0
  Ti  Ti3  1  0.5000  0.5000  0.0000  1.0
  As  As4  2  0.2501  0.5000  0.2230  1.0
  As  As5  2  0.2700  0.0000  0.7831  1.0
]